Skip to main content
SpringerLink
Log in

Modeling Luminescence in Cultural Heritage: Theoretical Insight into the Luminescence of Dyes and Pigments

  • Chapter
  • First Online:
Springer Series on Fluorescence

Part of the book series: Springer Series on Fluorescence

Abstract

Both historic and modern synthetic pigments and dyes used in painting are susceptible to alteration due to their interaction with light, atmospheric moisture, oxygen, and other agents of degradation of the environment and of the painting substrate. Unfortunately, a severe and irreversible alteration process is taking place in many artworks of invaluable relevance in Cultural Heritage. For this reason, art conservation has turned to fundamental science, where modern analytical and spectroscopic techniques could revolutionize our approach to the preservation and restoration of world heritage artworks. Among the state-of-the-art experimental techniques, photoluminescence plays a central role, both to evidence the constituting materials and to individuate the degradation process based on the variations with respect to a pristine material. Theoretical simulations, which have been proven highly successful in the modeling, design, and characterization of materials is proposed as a “clean” and not invasive technique that can complement the experimental investigation in disclosing information on materials employed in works of art. The present chapter aims to emphasize the contribution of theoretical modeling to photoluminescence analysis on colorants in degraded artworks and to highlight its effectiveness in the interpretation of experimental measurements. We focus on both pigments and dyes that present completely different structural and electronic properties require different methodological approaches. In the chapter, a critical overview of the theoretical methods used to describe the luminescence of dyes and pigments is presented along with a discussion of the case studies of both classes of colorants present in the scientific literature.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution

Institutional subscriptions

References

  1. Monico L, Cartechini L, Rosi F, Chieli A, Grazia C, de Meyer S et al (2022, 2020) Probing the chemistry of CdS paints in the scream by in situ noninvasive spectroscopies and synchrotron radiation x-ray techniques. Sci Adv:6. Available from: https://www.science.org/doi/abs/10.1126/sciadv.aay3514

  2. Levin BDA, Nguyen KX, Holtz ME, Wiggins MB, Thomas MG, Tveit ES et al (2016) Reverse engineering cadmium yellow paint from Munch’s “The Scream” with correlative 3-D spectroscopic and 4-D crystallographic STEM. Microsc Microanal 22:258–259

    Google Scholar 

  3. Comelli D, Maclennan D, Ghirardello M, Phenix A, Schmidt Patterson C, Khanjian H et al (2019) Degradation of cadmium yellow paint: new evidence from photoluminescence studies of trap states in Picasso’s femme (époque des “demoiselles d’Avignon”). Anal Chem Soc 91:3421–3428

    Google Scholar 

  4. der Snickt G, Janssens K, Dik J, de Nolf W, Vanmeert F, Jaroszewicz J, Cotte M et al (2012) Combined use of synchrotron radiation based micro-X-ray fluorescence, micro-X-ray diffraction, micro-X-ray absorption near-edge, and micro-Fourier transform infrared spectroscopies for revealing an alternative degradation pathway of the pigment cadmium yellow in a painting by Van Gogh. Anal Chem 84:10221–10228

    Google Scholar 

  5. Miliani C, Monico L, Melo MJ, Fantacci S, Angelin EM, Romani A et al (2018) Photochemistry of artists’ dyes and pigments: towards better understanding and prevention of colour change in works of art. Angew Chem Int Ed 57:7324–7334. Available from: https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201802801

    Google Scholar 

  6. Melo MJ, Claro A (2010) Bright light: microspectrofluorimetry for the characterization of lake pigments and dyes in works of art. Acc Chem Res 43:857–866. Available from: https://pubs.acs.org/doi/abs/10.1021/ar9001894

    Google Scholar 

  7. Romani A, Clementi C, Miliani C, Favaro G (2010) Fluorescence spectroscopy: a powerful technique for the noninvasive characterization of artwork. Acc Chem Res 43:837–846. Available from: https://pubs.acs.org/doi/full/10.1021/ar900291y

    Google Scholar 

  8. Comelli D, Nevin A, Brambilla A, Osticioli I, Valentini G, Toniolo L et al (2012) On the discovery of an unusual luminescent pigment in Van Gogh’s painting “les bretonnes et le pardon de pont Aven”. Appl Phys A Mater Sci Process 106:25–34

    Google Scholar 

  9. Mass J, Opila R, Buckley B, Cotte M, Church J, Mehta A (2013) The photodegradation of cadmium yellow paints in Henri Matisse’s Le Bonheur de vivre (1905–1906). Appl Phys A 111:59–68

    Google Scholar 

  10. Nevin A, Cesaratto A, Bellei S, D’Andrea C, Toniolo L, Valentini G et al (2014) Time-resolved photoluminescence spectroscopy and imaging: new approaches to the analysis of cultural heritage and its degradation. Sensors 14:6338–6355

    Google Scholar 

  11. Rosi F, Miliani C, Clementi C, Kahrim K, Presciutti F, Vagnini M et al (2010) An integrated spectroscopic approach for the non-invasive study of modern art materials and techniques. Appl Phys A Mater Sci Process 100:613–624

    Google Scholar 

  12. Thoury MK, Delaney J, de la Rie ER, Palmer M, Morales KJK (2011) Near-infrared luminescence of cadmium pigments: in situ identification and mapping in paintings. Appl Spectrosc 65:939–951. Available from: http://as.osa.org/abstract.cfm?URI=as-65-8-939

    Google Scholar 

  13. Mass J, Sedlmair J, Patterson CS, Carson D, Buckley B, Hirschmugl C (2013) SR-FTIR imaging of the altered cadmium sulfide yellow paints in Henri Matisse’s Le Bonheur de vivre (1905-6) – examination of visually distinct degradation regions. Analyst 138:6032–6043

    Google Scholar 

  14. Chiriu D, Pala M, Pisu FA, Cappellini G, Ricci PC, Carbonaro CM (2021) Time through colors: a kinetic model of red vermilion darkening from Raman spectra. Dyes Pigm 184:108866. https://doi.org/10.1016/j.dyepig.2020.108866

    Article  Google Scholar 

  15. Pisu FA, Ricci PC, Porcu S, Carbonaro CM, Chiriu D (2022) Degradation of CdS yellow and orange pigments: a preventive characterization of the process through pump–probe, reflectance, X-ray diffraction, and Raman spectroscopy. Materials 15:5533. https://doi.org/10.3390/ma15165533

    Article  Google Scholar 

  16. Hogan C, da Pieve F (2015) Colour degradation of artworks: an ab initio approach to X-ray, electronic and optical spectroscopy analyses of vermilion photodarkening. J Anal At Spectrom 30:588–598

    Google Scholar 

  17. van der Snickt G, Dik J, Cotte M, Janssens K, Jaroszewicz J, de Nolf W et al (2009) Characterization of a degraded cadmium yellow (CdS) pigment in an oil painting by means of synchrotron radiation based X-ray techniques. Anal Chem 81:2600–2610. Available from: https://pubs.acs.org/doi/abs/10.1021/ac802518z

    Google Scholar 

  18. Cartechini L, Rosi F, Miliani C, D’Acapito F, Brunetti BG, Sgamellotti A (2011) Modified Naples yellow in renaissance majolica: study of Pb-Sb-Zn and Pb-Sb-Fe ternary pyroantimonates by X-ray absorption spectroscopy. J Anal At Spectrom 26:2500–2507

    Google Scholar 

  19. Cianchetta I, Colantoni I, Talarico F, D’Acapito F, Trapananti A, Maurizio C et al (2012) Discoloration of the smalt pigment: experimental studies and ab initio calculations. J Anal At Spectrom 27:1941–1948

    Google Scholar 

  20. Monico L, Rosi F, Vivani R, Cartechini L, Janssens K, Gauquelin N et al (2022) Deeper insights into the photoluminescence properties and (photo)chemical reactivity of cadmium red (CdS1−xSex) paints in renowned twentieth century paintings by state-of-the-art investigations at multiple length scales. Eur Phys J Plus 137:311. Available from: https://link.springer.com/10.1140/epjp/s13360-022-02447-7

    Google Scholar 

  21. Martin RM (2004) Electronic structure: basic theory and practical methods. Cambridge University Press. Available from: https://www.cambridge.org/core/books/electronic-structure/DDFE838DED61D7A402FDF20D735BC63A

    Google Scholar 

  22. Fantacci S, Amat A, Sgamellotti A (2010) Computational chemistry meets cultural heritage: challenges and perspectives. Acc Chem Res 43:802–813. Available from: https://pubs.acs.org/doi/full/10.1021/ar100012b

    Google Scholar 

  23. Amat A, Miliani C, Fantacci S (2016) Structural and electronic properties of the PbCrO4 chrome yellow pigment and of its light sensitive sulfate-substituted compounds. RSC Adv 6:36336–36344. Available from: https://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra01444e

    Google Scholar 

  24. Amat A, Clementi C, Miliani C, Romani A, Sgamellotti A, Fantacci S (2010) Complexation of apigenin and luteolin in weld lake: a DFT/TDDFT investigation. Phys Chem Chem Phys 12:6672–6684. Available from: https://pubs.rsc.org/en/content/articlehtml/2010/cp/b925700d

    Google Scholar 

  25. Tilocca A, Fois E (2009) The color and stability of Maya Blue: TDDFT calculations. J Phys Chem C 113:8683–8687. Available from: https://pubs.acs.org/doi/full/10.1021/jp810945a

    Google Scholar 

  26. Giacopetti L, Satta A (2018) Reactivity of Cd-yellow pigments: role of surface defects. Microchem J 137:502–508

    Google Scholar 

  27. Giacopetti L, Nevin A, Comelli D, Valentini G, Nardelli MB, Satta A (2018) First principles study of the optical emission of cadmium yellow: role of cadmium vacancies. AIP Adv:8

    Google Scholar 

  28. Giacopetti L, Satta A (2015) Degradation of Cd-yellow paints: ab initio study of the adsorption of oxygen and water on {10.0} CdS. J Phys Conf Ser 566:12021

    Google Scholar 

  29. Giacopetti L, Satta A (2016) Degradation of Cd-yellow paints: ab initio study of native defects in {10.0} surface CdS. Microchem J 126:214–219

    Google Scholar 

  30. da Pieve F, Hogan C, Lamoen D, Verbeeck J, Vanmeert F, Radepont M et al (2013) Casting light on the darkening of colors in historical paintings. Phys Rev Lett 111

    Google Scholar 

  31. Muñoz-García AB, Massaro A, Pavone M (2016) Ab initio study of PbCr(1-x)SxO4 solid solution: an inside look at Van Gogh Yellow degradation. Chem Sci 7:4197–4203. https://doi.org/10.1039/c5sc04362j

    Article  Google Scholar 

  32. Rahemi V, Sarmadian N, Anaf W, Janssens K, Lamoen D, Partoens B, De Wael K (2017) Unique optoelectronic structure and photoreduction properties of sulfur-doped lead chromates explaining their instability in paintings. Anal Chem 89:3326–3334. https://doi.org/10.1021/acs.analchem.6b03803

    Article  Google Scholar 

  33. Cossi M, Barone V, Cammi R, Tomasi J (1996) Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem Phys Lett 255:327–335

    Google Scholar 

  34. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 2:799–805. Available from: https://pubs.rsc.org/en/content/articlehtml/1993/p2/p29930000799

  35. Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N et al (2017) Soft-sphere continuum solvation in electronic-structure calculations. J Chem Theory Comput 13:3829–3845. Available from: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00375

    Google Scholar 

  36. Andreussi O, Dabo I, Marzari N (2012) Revised self-consistent continuum solvation in electronic-structure calculations. J Chem Phys 136:064102. Available from: https://aip.scitation.org/doi/abs/10.1063/1.3676407

    Google Scholar 

  37. Timrov I, Andreussi O, Biancardi A, Marzari N, Baroni S (2015) Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. J Chem Phys 142:034111. Available from: https://aip.scitation.org/doi/abs/10.1063/1.4905604

    Google Scholar 

  38. Hedin L (1965) New method for calculating the one-particle Green’s function with application to the electron-gas problem. Phys Rev 139:A796. Available from: https://journals.aps.org/pr/abstract/10.1103/PhysRev.139.A796

    Google Scholar 

  39. Golze D, Dvorak M, Rinke P (2019) The GW compendium: a practical guide to theoretical photoemission spectroscopy. Front Chem 7:377

    Google Scholar 

  40. di Valentin C, Botti S, Cococcioni M (eds) (2014) First principles approaches to spectroscopic properties of complex materials. Springer, Berlin, p 347. Available from: http://link.springer.com/10.1007/978-3-642-55068-3

    Google Scholar 

  41. Cerasoli FT, Supka AR, Jayaraj A, Costa M, Siloi I, Sławińska J et al (2021) Advanced modeling of materials with PAOFLOW 2.0: new features and software design. Comput Mater Sci 200:110828. Available from: https://research.rug.nl/en/publications/advanced-modeling-of-materials-with-paoflow-20-new-features-and-s

    Google Scholar 

  42. Buongiorno Nardelli M, Cerasoli FT, Costa M, Curtarolo S, de Gennaro R, Fornari M et al (2018) PAOFLOW: a utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials. Comput Mater Sci 143:462–472

    Google Scholar 

  43. Agapito LA, Ismail-Beigi S, Curtarolo S, Fornari M, Nardelli MB (2016) Accurate tight-binding Hamiltonian matrices from ab initio calculations: minimal basis sets. Phys Rev B 93:035104. Available from: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035104

    Google Scholar 

  44. Supka AR, Lyons TE, Liyanage L, D’Amico P, Rahal Al Orabi R, Mahatara S et al (2017) AFLOW$\pi$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding Hamiltonians. Comput Mater Sci 136:76–84. Available from: https://arxiv.org/abs/1701.06921v1

    Google Scholar 

  45. Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55:2471. Available from: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.55.2471

    Google Scholar 

  46. Casida ME (1995) Time-dependent density functional response theory for. Molecules:155–192

    Google Scholar 

  47. Walker B, Saitta AM, Gebauer R, Baroni S (2006) Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy. Phys Rev Lett 96:113001. Available from: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.96.113001

    Google Scholar 

  48. Rocca D, Gebauer R, Saad Y, Baroni S (2008) Turbo charging time-dependent density-functional theory with Lanczos chains. J Chem Phys 128:154105. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2899649

    Google Scholar 

  49. Malcioǧlu OB, Gebauer R, Rocca D, Baroni S (2011) turboTDDFT – a code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory. Comput Phys Commun 182:1744–1754

    Google Scholar 

  50. Ge X, Binnie SJ, Rocca D, Gebauer R, Baroni S (2014) turboTDDFT 2.0 – hybrid functionals and new algorithms within time-dependent density-functional perturbation theory. Comput Phys Commun 185:2080–2089

    Google Scholar 

  51. Govoni M, Galli G (2015) Large scale GW calculations. J Chem Theory Comput 11:2680–2696. Available from: https://pubs.acs.org/doi/abs/10.1021/ct500958p

    Google Scholar 

  52. Adamo C, Jacquemin D (2013) The calculations of excited-state properties with time-dependent density functional theory. Chem Soc Rev 42:845–856. Available from: https://pubs.rsc.org/en/content/articlehtml/2013/cs/c2cs35394f

    Google Scholar 

  53. Laurent AD, Adamo C, Jacquemin D (2014) Dye chemistry with time-dependent density functional theory. Phys Chem Chem Phys 16:14334–14356. Available from: https://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp55336a

    Google Scholar 

  54. Jacquemin D, Planchat A, Adamo C, Mennucci B (2012) TD-DFT assessment of functionals for optical 0-0 transitions in solvated dyes. J Chem Theory Comput 8:2359–2372. Available from: https://pubs.acs.org/doi/full/10.1021/ct300326f

    Google Scholar 

  55. Fantacci S, de Angelis F, Selloni A (2003) Absorption spectrum and solvatochromism of the [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] molecular dye by time dependent density functional theory. J Am Chem Soc 125:4381–4387. Available from: https://pubs.acs.org/doi/full/10.1021/ja0207910

    Google Scholar 

  56. Amat A, Miliani C, Romani A, Fantacci S (2015) DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye. Phys Chem Chem Phys 17:6374–6382. Available from: https://pubs.rsc.org/en/content/articlehtml/2015/cp/c4cp04728a

    Google Scholar 

  57. le Guennic B, Jacquemin D (2015) Taking up the cyanine challenge with quantum tools. Acc Chem Res 48:530–537. Available from: https://pubs.acs.org/doi/full/10.1021/ar500447q

    Google Scholar 

  58. Fantacci S, de Angelis F (2019) Ab initio modeling of solar cell dye sensitizers: the hunt for red photons continues. Eur J Inorg Chem 2019:743–750. Available from: https://onlinelibrary.wiley.com/doi/full/10.1002/ejic.201801258

    Google Scholar 

  59. Barolo C, Nazeeruddin MK, Fantacci S, di Censo D, Comte P, Liska P et al (2006) Synthesis, characterization, and DFT-TDDFT computational study of a ruthenium complex containing a functionalized tetradentate ligand. Inorg Chem 45:4642–4653. Available from: https://pubs.acs.org/doi/full/10.1021/ic051970w

    Google Scholar 

  60. Nazeeruddin MK, de Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P et al (2005) Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. J Am Chem Soc 127:16835–16847. Available from: https://pubs.acs.org/doi/full/10.1021/ja052467l

    Google Scholar 

  61. Pastore M, Fantacci S, de Angelis F (2013) Modeling excited states and alignment of energy levels in dye-sensitized solar cells: Successes, failures, and challenges. J Phys Chem C 117:3685–3700. Available from: https://pubs.acs.org/doi/abs/10.1021/jp3095227

    Google Scholar 

  62. de Angelis F, Fantacci S, Sgamellotti A (2007) An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires. Theor Chem Acc 5–6:1093–1104. Available from: https://www.infona.pl//resource/bwmeta1.element.springer-6b09b112-6dca-30b7-8fbc-d5d723b9db2a

    Google Scholar 

  63. Pastore M, Mosconi E, Fantacci S, De Angelis F (2012) Computational investigations on organic sensitizers for dye-sensitized solar cell. Curr Org Synth 9:215–232

    Google Scholar 

  64. Jacquemin D, Perpete EA, Ciofini I, Adamo C (2008) Accurate simulation of optical properties in dyes. Acc Chem Res 42:326–334. Available from: https://pubs.acs.org/doi/abs/10.1021/ar800163d

    Google Scholar 

  65. Amat A, Clementi C, de Angelis F, Sgamellotti A, Fantacci S (2009) Absorption and emission of the apigenin and luteolin flavonoids: a TDDFT investigation. J Phys Chem A 113:15118–15126. Available from: https://pubs.acs.org/doi/full/10.1021/jp9052538

    Google Scholar 

  66. Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N et al (2015) Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches. J Phys Chem A 119:5426–5438. Available from: https://pubs.acs.org/doi/abs/10.1021/jp510838m

    Google Scholar 

  67. Improta R, Barone V, Santoro F, Improta R, Barone V, Santoro F (2007) Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153. Angew Chem Int Ed 46:405–408. Available from: https://onlinelibrary.wiley.com/doi/full/10.1002/anie.200602907

    Google Scholar 

  68. Santoro F, Lami A, Improta R, Barone V (2007) Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution. J Chem Phys 126:184102. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2721539

    Google Scholar 

  69. Santoro F, Improta R, Lami A, Bloino J, Barone V (2007) Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution. J Chem Phys 126:084509. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2437197

    Google Scholar 

  70. Bloino J, Biczysko M, Crescenzi O, Barone V (2008) Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. J Chem Phys 128:244105. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2943140

    Google Scholar 

  71. Jacquemin D, Perpète EA, Assfeld X, Scalmani G, Frisch MJ, Adamo C (2007) The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: a CIS and TD-DFT comparative study. Chem Phys Lett 438:208–212

    Google Scholar 

  72. Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I et al (2006) Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. J Chem Phys 125:164324. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2361290

    Google Scholar 

  73. Cerezo J, Avila Ferrer FJ, Santoro F (2015) Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells. Phys Chem Chem Phys 17:11401–11411. Available from: https://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp00370a

    Google Scholar 

  74. Carta L, Biczysko M, Bloino J, Licari D, Barone V (2014) Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes. Phys Chem Chem Phys 16:2897–2911. Available from: https://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp50499a

    Google Scholar 

  75. Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F (2014) First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent in homogenous broadening. Comput Theor Chem 1040–1041:328–337

    Google Scholar 

  76. Guillaume M, Liégeois V, Champagne B, Zutterman F (2007) Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye. Chem Phys Lett 446:165–169

    Google Scholar 

  77. Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J Comput Chem 24:669–681. Available from: https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.10189

    Google Scholar 

  78. Barone V, Cossi M (1998) Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A 102:1995–2001. Available from: https://pubs.acs.org/doi/full/10.1021/jp9716997

    Google Scholar 

  79. Klamt A (2002) Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J Phys Chem 99:2224–2235. Available from: https://pubs.acs.org/doi/abs/10.1021/j100007a062

    Google Scholar 

  80. Calzolari A, Monti S, Ruini A, Catellani A (2010) Hydration of cyanin dyes. J Chem Phys 132:114304. Available from: https://aip.scitation.org/doi/abs/10.1063/1.3352380

    Google Scholar 

  81. Malcioǧlu OB, Calzolari A, Gebauer R, Varsano D, Baroni S (2011) Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin. J Am Chem Soc 133:15425–15433. Available from: https://pubs.acs.org/doi/full/10.1021/ja201733v

    Google Scholar 

  82. Barone V, Bloino J, Monti S, Pedone A, Prampolini G (2011) Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. Phys Chem Chem Phys 13:2160–2166. Available from: https://pubs.rsc.org/en/content/articlehtml/2011/cp/c0cp01320j

    Google Scholar 

  83. de Mitri N, Monti S, Prampolini G, Barone V (2013) Absorption and emission spectra of a flexible dye in solution: a computational time-dependent approach. J Chem Theory Comput 9:4507–4516. Available from: https://pubs.acs.org/doi/full/10.1021/ct4005799

    Google Scholar 

  84. Cerezo J, Santoro F, Prampolini G (2016) Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes. Theor Chem Acc:135

    Google Scholar 

  85. Cerezo J, Avila Ferrer FJ, Prampolini G, Santoro F (2015) Modeling solvent broadening on the vibronic spectra of a series of coumarin dyes from implicit to explicit solvent models. J Chem Theory Comput 11:5810–5825. Available from: https://pubs.acs.org/doi/full/10.1021/acs.jctc.5b00870

    Google Scholar 

  86. Cerezo J, Petrone A, Ferrer FJA, Donati G, Santoro F, Improta R et al (2016) Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies. Theor Chem Acc 135:1–13. Available from: https://link.springer.com/article/10.1007/s00214-016-2009-3

    Google Scholar 

  87. Timrov I, Micciarelli M, Rosa M, Calzolari A, Baroni S (2016) Multimodel approach to the optical properties of molecular dyes in solution. J Chem Theory Comput 12:4423–4429. Available from: https://pubs.acs.org/doi/full/10.1021/acs.jctc.6b00417

    Google Scholar 

  88. Ge X, Timrov I, Binnie S, Biancardi A, Calzolari A, Baroni S (2015) Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution. J Phys Chem A 119:3816–3822. Available from: https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b01272

    Google Scholar 

  89. Mennucci B, Scalmani G, Jacquemin D (2015) Excited-state vibrations of solvated molecules: going beyond the linear-response polarizable continuum model. J Chem Theory Comput 11:847–850. Available from: https://pubs.acs.org/doi/full/10.1021/acs.jctc.5b00108

    Google Scholar 

  90. Tomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models. Chem Rev 105:2999–3093. Available from: https://pubs.acs.org/doi/full/10.1021/cr9904009

    Google Scholar 

  91. Cammi R, Mennucci B (1999) Linear response theory for the polarizable continuum model. J Chem Phys 110:9877. Available from: https://aip.scitation.org/doi/abs/10.1063/1.478861

    Google Scholar 

  92. Improta R, Barone V, Scalmani G, Frisch MJ (2006) A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. J Chem Phys 125:054103. Available from: https://aip.scitation.org/doi/abs/10.1063/1.2222364

    Google Scholar 

  93. Guido CA, Mennucci B, Scalmani G, Jacquemin D (2018) Excited state dipole moments in solution: comparison between state-specific and linear-response TD-DFT values. J Chem Theory Comput 14:1544–1553. Available from: https://pubs.acs.org/doi/full/10.1021/acs.jctc.7b01230

    Google Scholar 

  94. Champagne B, Guillaume M, Zutterman F (2006) TDDFT investigation of the optical properties of cyanine dyes. Chem Phys Lett 425:105–109

    Google Scholar 

  95. Marazzi M, Gattuso H, Monari A (2016) Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects. Theor Chem Acc 3:1–11. Available from: https://www.infona.pl//resource/bwmeta1.element.springer-doi-10_1007-S00214-016-1814-Z

    Google Scholar 

  96. Cerón-Carrasco JP, Fanuel M, Charaf-Eddin A, Jacquemin D (2013) Interplay between solvent models and predicted optical spectra: a TD-DFT study of 7-OH-coumarin. Chem Phys Lett 556:122–126

    Google Scholar 

  97. Saunders D, Kirby J (1994) Light-induced colour changes in red and yellow lake pigments. Natl Gallery Tech Bull 15:79–97. Available from: https://www.nationalgallery.org.uk/research/research-resources/technical-bulletin/light-induced-colour-changes-in-red-and-yellow-lake-pigments

    Google Scholar 

  98. Hofenk de Graaff JH, Roelofs WGT, van Bommel MR (2004) The colourful past: origins, chemistry and identification of natural dyestuffs. Archetype Publications. [cited 2022 Mar 16]. Available from: https://archetype.co.uk/our-titles/the-colourful-past/?id=123

    Google Scholar 

  99. Favaro G, Clementi C, Romani A, Vickackaite V (2007) Acidichromism and ionochromism of Luteolin and Apigenin, the main components of the naturally occurring yellow weld: a spectrophotometric and fluorimetric study. J Fluoresc 17:707–714. Available from: https://link.springer.com/article/10.1007/s10895-007-0222-0

    Google Scholar 

  100. Miliani C, Romani A, Favaro G (2000) Acidichromic effects in 1,2 di and 1,2,tri hydroxyanthraquinones. A spectrophotometric and fluorimetric study. J Phys Org Chem 13:141–150

    Google Scholar 

  101. Miliani C, Romani A, Favaro G, Miliani C, Romani A, Favaro G (1998) A spectrophotometric and fluorimetric study of some anthraquinoid and indigoid colorants used in artistic paintings. AcSpA 54:581–588. Available from: https://ui.adsabs.harvard.edu/abs/1998AcSpA..54..581M/abstract

    Google Scholar 

  102. Aulbur WG, Jönsson L, Wilkins JW (2000) Ehrenreich H, Spaepen F (eds) Quasiparticle calculations in solids. Academic Press, pp 1–218. Available from: https://www.sciencedirect.com/science/article/pii/S0081194708602489

    Google Scholar 

  103. Accorsi G, Verri G, Acocella A, Zerbetto F, Lerario G, Gigli G et al (2014) Imaging, photophysical properties and DFT calculations of manganese blue (barium manganate(vi) sulphate) – a modern pigment. Chem Commun 50:15297–15300

    Google Scholar 

  104. Structural RP (2018) Optical, and magnetic properties of ultramarine pigments: a DFT insight. J Phys Chem C 122:29338–29349

    Google Scholar 

  105. Kleist EM, Korter TM (2020) Quantitative analysis of minium and vermilion mixtures using low-frequency vibrational spectroscopy. Anal Chem 92:1211–1218

    Google Scholar 

  106. Kleist EM, Koch Dandolo CL, Guillet JP, Mounaix P, Korter TM (2019) Terahertz spectroscopy and quantum mechanical simulations of crystalline copper-containing historical pigments. J Phys Chem A 123:1225–1232

    Google Scholar 

  107. Buchner G (1887) In: des Handels KG (ed) Über Schwefelcadmium und ber die verschiedenen Cadmiumfarben. Chemiker-Zeitung

    Google Scholar 

  108. Pouyet E, Cotte M, Fayard B, Salomé M, Meirer F, Mehta A et al (2015) 2D X-ray and FTIR micro-analysis of the degradation of cadmium yellow pigment in paintings of Henri Matisse. Appl Phys A:1–14

    Google Scholar 

  109. Rosi F, Grazia C, Gabrieli F, Romani A, Paolantoni M, Vivani R et al (2016) UV–vis-NIR and micro Raman spectroscopies for the non destructive identification of Cd1 − xZnxS solid solutions in cadmium yellow pigments. Microchem J 124:856–867. Available from: http://www.sciencedirect.com/science/article/pii/S0026265X1500171X

    Google Scholar 

  110. Cesaratto A, D’Andrea C, Nevin A, Valentini G, Tassone F, Alberti R et al (2014) Analysis of cadmium-based pigments with time-resolved photoluminescence. Anal Methods 6:130–138

    Google Scholar 

  111. Delaney JK, Zeibel JG, Thoury M, Littleton R, Palmer M, Morales KM et al (2010) Visible and infrared imaging spectroscopy of Picasso’s harlequin musician: mapping and identification of artist materials in situ. Appl Spectrosc 64:584–594. Available from: http://as.osa.org/abstract.cfm?URI=as-64-6-584

    Google Scholar 

  112. Giannozzi P et al (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502. Available from: http://stacks.iop.org/0953-8984/21/i=39/a=395502

    Google Scholar 

  113. Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M et al (2017) Advanced capabilities for materials modelling with quantum ESPRESSO. J Phys Condens Matter 29:465901. Available from: https://iopscience.iop.org/article/10.1088/1361-648X/aa8f79

    Google Scholar 

  114. Agapito LA, Curtarolo S, Buongiorno NM (2015) Reformulation of DFT+U as a Pseudohybrid Hubbard density functional for accelerated materials discovery. Phys Rev X 5:11006

    Google Scholar 

  115. Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB (2015) Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional. Phys Rev B 91:245202. Available from: https://link.aps.org/doi/10.1103/PhysRevB.91.245202

    Google Scholar 

  116. Fabbri F, Villani M, Catellani A, Calzolari A, Cicero G, Calestani D et al (2014) Zn vacancy induced green luminescence on non-polar surfaces in ZnO nanostructures. Sci Rep:4

    Google Scholar 

  117. Frodason YK, Johansen KM, Bjørheim TS, Svensson BG, Alkauskas A (2017) Zn vacancy as a polaronic hole trap in ZnO. Phys Rev B 95:094105. Available from: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.094105

    Google Scholar 

  118. Kavanagh SR, Walsh A, Scanlon DO (2021) Rapid recombination by cadmium vacancies in CdTe. ACS Energy Lett 6:1392–1398

    Google Scholar 

  119. Raevskaya AE, Stroyuk AL, Kuchmii SY (2004) Photocatalytic oxidation of hydrosulfide ions by molecular oxygen over cadmium sulfide nanoparticles. J Nanopart Res 6:149–158

    Google Scholar 

  120. Henkelman G, Jónsson H (2000) Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Phys Chem 113:9978–99715

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” – SCITEC, Consiglio Nazionale delle Ricerche – CNR National Research Council, Perugia, Italy

    Simona Fantacci

  2. Istituto Officina dei Materiali – IOM, Consiglio Nazionale delle Ricerche – CNR National Research Council, Cittadella Universitaria, Monserrato (CA), Italy

    Alessandra Satta

Authors
  1. Simona Fantacci
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Alessandra Satta
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Simona Fantacci or Alessandra Satta .

Rights and permissions

Reprints and permissions

Copyright information

© 2023 The Author(s), under exclusive license to Springer Nature Switzerland AG

About this chapter

Check for updates. Verify currency and authenticity via CrossMark

Cite this chapter

Fantacci, S., Satta, A. (2023). Modeling Luminescence in Cultural Heritage: Theoretical Insight into the Luminescence of Dyes and Pigments. In: Springer Series on Fluorescence. Springer, Cham. https://doi.org/10.1007/4243_2023_47

Download citation

  • DOI: https://doi.org/10.1007/4243_2023_47

  • Published:

  • Publisher Name: Springer, Cham

Publish with us

Policies and ethics

Search

Navigation