Abstract
Sodium p-nitrophenolate p-nitrophenol dihydrate (SPPD) semi-organic single crystal was grown by adopting slow-evaporation solution growth technique (SEST) at 35 °C. Powder X-ray diffraction was used to analyze its lattice parameters, phase and crystal system, and it turned out that the grown crystal crystallizes in monoclinic non-centrosymmetric space group C2. UV–Vis spectrum was used to examine its optical properties and it was found that in the visible region, it exhibits high transmittance with a wide band gap of 2.29 eV. Mechanical and thermal stability was confirmed by the Vickers microhardness and TG-DTA, respectively. The non-covalent interactions have been investigated by graphing the data using reduced density gradient (RDG) and Multiwfn. Quantum theory of atoms in molecules (QTAIM) through topological research has been used to estimate the inter and intramolecular charge transfer of sodium p-nitrophenolate p-nitrophenol dihydrate (SPPD). The non-covalent interactions have been investigated by graphing the data using (RDG) and Multiwfn. Quantum theory of atoms in molecules through topological research has been used to estimate the inter and intramolecular charge transfer of (SPPD).
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References
B.M. Boaz, M. Palanichamy, B. Varghese, C.J. Raj, S.J. Das, Synthesis, growth, structural, optical, photoconductivity and dielectric studies on potassium p-nitrophenolate dihydrate: a new semiorganic nonlinear optical material. Mater. Res. Bull. 43, 3587–3595 (2008). https://doi.org/10.1016/j.materresbull.2008.01.010
T. Vijayakumar, I.H. Joe, C.P.R. Nair, V.S. Jayakumar, Vibrational spectral studies on charge transfer and ionic hydrogen-bonding interactions of nonlinear optical material L-arginine nitrate hemihydrate. J. Raman Spectrosc. 40, 18–30 (2008). https://doi.org/10.1002/jrs.2062
H.Y. Yoshikawa, Y. Hosokawa, H. Masuhara, Spatial control of urea crystal growth by focused femtosecond laser irradiation. Cryst. Growth Des. 6, 302–305 (2005). https://doi.org/10.1021/cg050190v
H.A. Khayoon, M. Ismael, A. Al-nayili, H.A. Alshamsi, Fabrication of LaFeO3-nitrogen deficient g-C3N4 composite for enhanced the photocatalytic degradation of RhB under sunlight irradiation. Inorg. Chem. Commun. 157111356 (2023). https://doi.org/10.1016/j.inoche.2023.111356
M.A.A.H. Allah, H.A. Alshamsi, Green synthesis of ZnO NPs using Pontederia crassipes leaf extract: characterization, their adsorption behavior and anti-cancer property. Biomass Convers. Biorefin. (2022). https://doi.org/10.1007/s13399-022-03091-y
E. Rahimzade, M. Ghanbari, H.A. Alshamsi, M. Karami, M. Baladi, M. Salavati-Niasari, Simple preparation of chitosan-coated thallium lead iodide nanostructures as a new visible-light photocatalyst in decolorization of organic contamination. J. Mol. Liq. 341117299 (2021). https://doi.org/10.1016/j.molliq.2021.117299
M.A.A.H. Allah, H.A. Alshamsi, Facile green synthesis of ZnO/AC nanocomposites using Pontederia crassipes leaf extract and their photocatalytic properties based on visible light activation. J. Mater. Sci. Mater. Electron. 34, 1263 (2023). https://doi.org/10.1007/s10854-023-10636-y
N.S. Salman, H.A. Alshamsi, Synthesis of sulfonated polystyrene based porous activated carbon for organic dyes removal from aqueous solutions. J. Polym. Environ. 30, 5100–5118 (2022). https://doi.org/10.1007/s10924-022-02584-1
S.M. Tabatabaeinejad, Q.A. Yousif, H.A. Alshamsi, A. Al-Nayili, M. Salavati-Niasari, Ultrasound-assisted fabrication and characterization of a novel UV-light-responsive Er2Cu2O5 semiconductor nanoparticle photocatalyst. Arab. J. Chem. 15, 103826 (2022). https://doi.org/10.1016/j.arabjc.2022.103826
H. Teymourinia, A. Al-nayili, H.A. Alshamsi, R. Mohammadi, E. Sohouli, M. Gholami, Development of CNOs/PANI-NTs/AuNPs nanocomposite as an electrochemical sensor and Z-scheme photocatalyst for determination and degradation of ciprofloxacin. Surf. Interfaces. 42103412 (2023). https://doi.org/10.1016/j.surfin.2023.103412
M.A.A.H. Allah, H.A. lshamsi, Green synthesis of AC/ZnO nanocomposites for adsorptive removal of organic dyes from aqueous solution. Inorg. Chem. Commun. 157, 111415 (2023). https://doi.org/10.1016/j.inoche.2023.111415
G.A. Gbair, H.A. Alshamsi, Facile green synthesis of CuO–ZnO nanocomposites from Argyreia nervosa leaves extract for photocatalytic degradation of rhodamine B dye. Biomass Convers. Biorefin. (2022). https://doi.org/10.1007/s13399-022-03408-x
A.A. Kadhem, H.A. Alshamsi, Biosynthesis of Ag-ZnO/rGO nanocomposites mediated Ceratophyllum demersum L. leaf extract for photocatalytic degradation of rhodamine B under visible light. Biomass Convers. Biorefin. 26, 1–15 (2023). https://doi.org/10.1007/s13399-023-04501-5
B. Uma, K.S. Rajnikant, Murugesan, S. Krishnan, B.M. Boaz, Growth, structural, optical, thermal and dielectric properties of a novel semi-organic nonlinear optical crystal: dichloro-diglycine zinc II. Prog Nat. Sci. 24, 378–387 (2014). https://doi.org/10.1016/j.pnsc.2014.07.001
B.M. Boaz, A.L. Rajesh, A.X.J. Raja, A.J. Das, Growth and characterization of a new nonlinear optical semiorganic lithium paranitrophenolate trihydrate (NO2–C6H4–OLi·3H2O) single crystal. J. Cryst. Growth. 262, 531–535 (2004). https://doi.org/10.1016/j.jcrysgro.2003.10.041
K. Ramachandran, A. Raja, V. Mohankumar, M.S. Pandian, P. Ramasamy, Experimental and theoretical approach of organic 4,4′-dimethylbenzophenone (DMBP) single crystal for NLO application. Opt. Laser Technol. 119105640 (2019). https://doi.org/10.1016/j.optlastec.2019.105640
S. Nandhini, K. Sudhakar, S. Muniyappan, P. Murugakoothan, Systematic discussions on structural, optical, mechanical, electrical and its application to NLO devices of a novel semi-organic single crystal: guanidinium tetrafluoroborate (GFB). Opt. Laser Technol. 105, 249–256 (2018). https://doi.org/10.1016/j.optlastec.2018.03.006
S. Selvakumar, M.S. Boobalan, S.A. Babu, S. Ramalingam, A.L. Rajesh, Crystal growth and DFT insight on sodium para-nitrophenolate para-nitrophenol dihydrate single crystal for NLO applications. J. Mol. Struct. 1125, 1–11 (2016). https://doi.org/10.1016/j.molstruc.2016.05.104
K. Vijayakumar, P. Palani, M. Thiyagarajan, S. Kotteswaran, S. Vetrivel, H. Saleem, G. Vinitha, P. Purushothaman, Enhancing the optical properties of sodium 4-nitrophenolate dehydrate single crystals: role of second and third harmonic generation efficiencies. J. Mater. Sci. Mater. Electron. 341473 (2023). https://doi.org/10.1007/s10854-023-10876-y
S. Brahadeeswaran, V. Venkataramanan, H.L. Bhat, Nonlinear optical activity of anhydrous and hydrated sodium p-nitrophenolate. J. Cryst. Growth. 205, 548–553 (1999). https://doi.org/10.1016/S0022-0248(99)00302-4
S. Selvakumar, A.L. Rajesh, Synthesis and characterization of semi-organic nonlinear optical material: Sodium para-nitrophenolate para-nitrophenol dihydrate. Optik. 127, 6982–6990 (2016). https://doi.org/10.1016/j.ijleo.2016.05.015
G.W. Frish, Gaussian, 09, Revision A.I, Gaussian, Inc., (2009)
A.T. Maynard, M. Huang, W.G. Rice, D.G. Covell, Reactivity of the HIV-1 nucleocapsid protein p7 zinc finger domains from the perspective of density-functional theory. Proc. Natl. Acad. Sci. 95, 11578–11583 (1998). https://doi.org/10.1073/pnas.95.20.11578
B. Silvi, A. Savin, Classification of chemical bonds based on topological analysis of electron localization functions. Nature. 371683–686 (1994). https://doi.org/10.1038/371683a0
H.M. Rietveld, A profile refinement method for nuclear and magnetic structures. J. Appl. Cryst. 2, 65–71 (1969). https://doi.org/10.1107/S0021889869006558
J.R. Carvajal, Recent advances in magnetic structure determination by neutron powder diffraction. Phys. B: Condens. 192, 55–69 (1993). https://doi.org/10.1016/0921-4526(93)90108-I
J. Dala, N. Sinha, H. Yadav, B. Kumar, Structural, electrical, ferroelectric and mechanical properties with Hirshfeld surface analysis of novel NLO semiorganic sodium p-nitrophenolate dihydrate piezoelectric single crystal. RSC Adv. 557735–57748 (2015). https://doi.org/10.1039/C5RA10501C
S.K. Arora, A. Kothari, B. Amin, B. Chudasama, Synthesis and characterization of cadmium tartrate single crystals. Cryst. Res. Technol. 42, 589–594 (2007). https://doi.org/10.1002/crat.200610868
D. Nayak, N. Vijayan, M. Kumari, M. Vij, B. Sridhar, G. Gupta, R.P. Pant, Bulk growth of iminodiacetic acid single crystal and its characterization for nonlinear optical applications. Bull. Mater. Sci. 44, 1–9 (2021). https://doi.org/10.1007/s12034-020-02338-6
N. Sonia, Vijayan, M. Vij, A. Krishna, H. Yadav, K.K. Maurya, S.A.M.B. Dhas, P. Kumar, An efficient piezoelectric single-crystal L-argininium phosphite: structural, Hirshfeld, electrical and mechanical analyses for NLO applications. Appl. Phys. A 1251–14 (2019). https://doi.org/10.1007/s00339-019-2642-5
B. Riscob, M. Shkir, V. Ganesh, N. Vijayan, K.K. Maurya, K.K. Rao, G. Bhagavannarayana, Synthesis, crystal growth and mechanical properties of bismuth silicon oxide (BSO) single crystal. J. Alloys Compd. 588, 242–247 (2014). https://doi.org/10.1016/j.jallcom.2013.11.038
K. Sangwal, On the reverse indentation size effect and microhardness measurement of solids. Mater. Chem. Phys. 63, 145–152 (2000). https://doi.org/10.1016/S0254-0584(99)00216-3
K. Gayathri, P. Krishnan, P.R. Rajkumar, G. Anbalagan, Growth, optical, thermal and mechanical characterization of an organic crystal: brucinium 5-sulfosalicylate trihydrate. Bull. Mater. Sci. 37, 1589–1595 (2014). https://doi.org/10.1007/s12034-014-0721-y
B.K. Periyasamy, R.S. Jebas, N. Gopalakrishnan, T. Balasubramanian, (2007) Development of NLO tunable band gap organic devices for optoelectronic applications. Mater. Lett. (61): 4246–4249 https://doi.org/10.1016/j.matlet.2007.01.105
M. Mylarappa, S. Chandruvasan, B. Thippeswamy, K.N.S. Kumara, S. Kantharaju, Clay incorporated ruthenium oxide nanocomposite for electrochemical, sensor, optical, photocatalytic and antioxidant studies. Sustain. Chem. Environ. 2, 100007 (2023). https://doi.org/10.1016/j.scenv.2023.100007
D. Shanthi, P. Selvarajan, S. Perumal, (2016) Growth, linear optical constants and photoluminescence characteristics of beta-alaninium picrate (BAP) crystals. Optik (127): 3192–3199 https://doi.org/10.1016/j.ijleo.2015.11.189
J. Dalal, B. Kumar, Bulk crystal growth, optical, mechanical and ferroelectric properties of new semiorganic nonlinear optical and piezoelectric lithium nitrate monohydrate oxalate single crystal. Opt. Mater. 51, 139–147 (2016). https://doi.org/10.1016/j.optmat.2015.11.033
S. Prince, T. Suthan, S. Goma, C. Gnanasambandam, N.P. Rajesh, Growth and characterization of organic 4-methoxy-2- nitroaniline single crystals for optical applications. J. Mater. Sci. Mater. Electron. 34165 (2023). https://doi.org/10.1007/s10854-022-09481-2
K. Vaiyapuri, T. Subramani, A.K. Rajamani, M.L. Thangavel, S.K. Ganesan, S. Palanisamy, K. Malaivelusamy, Organometallic L-alanine cadmium iodide crystals for optical device fabrication. J. Electron. Sci. Technol. 20100178 (2022). https://doi.org/10.1016/j.jnlest.2022.100178
G. Ahila, M.D. Bharathi, J. Mohana, G. Vinitha, G. Anbakagan, Growth, optical, mechanical and nonlinear optical properties of Furfurylaminium 2-chloro-5-nitrobenzoate single crystal. Mater. Res. Express. 6045102 (2019). https://doi.org/10.1088/2053-1591/aafb8b
P. Rekha, G. Chakkaravarthi, R.M. Kumar, G. Vinitha, R. Kanagadurai, Growth, structural and optical limiting property of a new third order nonlinear optical material: piperazinium bis (2carboxypyridine) monohydrate. Mater. Sci. Mater. Electron. 309471–9488 (2019). https://doi.org/10.1007/s10854-019-01279-z
V. Sangeetha, K. Gayathri, P. Krishnan, N. Sivakumar, N. Kanagathara, G. Anbalagan, Growth, optical, thermal, dielectric and microhardness characterizations of melaminium bis (trifluoroacetate) trihydrate single crystal. J. Cryst. Growth. 389, 30–38 (2014). https://doi.org/10.1016/j.jcrysgro.2013.11.026
S. Prince, T. Suthan, C. Gnanasambandam, Growth and characterization of organic 2,4–dinitroaniline single crystals for optical applications. J. Electron. Mater. 51, 1639–1652 (2022). https://doi.org/10.1007/s11664-022-09428-7
J.F. Yang, C.Y. Yin, D. Wang, C.Y. Jia, G.F. Hao, G.F. Yang, Molecular determinants elucidate the selectivity in abscisic acid receptor and HAB1 protein interactions. Front. Chem. 8, 1–13 (2020). https://doi.org/10.3389/fchem.2020.00425
A.D. Becke, Density-functional thermo chemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652 (1993). https://doi.org/10.1063/1.464913
O. Noureddine, N. Issaoui, M. Medimagh, O. Al-Dossary, H. Marouani, Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: molecular docking and DFT calculations. J. King Saud Univ. Sci. 33, 10123–101334 (2021). https://doi.org/10.1016/j.jksus.2020.101334
H. Jacobsen, Localized-orbital locator (LOL) profiles of chemical bonding. Can. J. Chem. 86695–702 (2008). https://doi.org/10.1139/v08-052
M. Randic, Aromaticity and conjugation. J. Am. Chem. Soc. 99444–450 (1977). https://doi.org/10.1021/ja00444a022
F.B. Rizwana, S. Muthu, C.S. PrasanaJC, Abraham, M. Raja, Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on Ribavirin. Chem. Data Collections. 17236–250 (2018). https://doi.org/10.1016/j.cdc.2018.09.003
R.H.M. Thirumalaikumar, S. Muthu, F.B. Asif, A. Irfan, Structural, spectral elucidation, wavefunctional properties, natural bond orbitals, and molecular docking analysis of synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone: protease kinase inhibitor. Spectrosc. Lett. 54773–789 (2021). https://doi.org/10.1080/00387010.2021.2005629
V.N. Kiran, D. Nayak, M. Kumari, K. Vinod, Kumar, P. Vashishtha, V. Thirughanasambantham, Balachandran, B. Sridhar, G. Gupta, A comprehensive assessment on synthesis, growth, theoretical & optical properties of glycine zinc sulphate pentahydrate single crystal for third-order nonlinear optical applications. J. Mater. Sci. Mater. Electron. 341132 (2023). https://doi.org/10.1007/s10854-023-10496-6
M. Muthuraman, M. Bagieu-Beucher, R. Masse, J.F. Nicoud, G.R. Desiraju, Sodium 4-nitrophenolate 4-nitrophenol dihydrate crystal: a new herringbone structure for quadratic nonlinear optics. J. Mater. Chem. 9, 1471–1479 (1999). https://doi.org/10.1039/A900613C
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The authors are thankful to Director CSIR-NPL for encouragement to make this present work possible. One of the author Jyoti is thankful to UGC, India for providing financial support and AcSIR-NPL and CSIR-NPL for PhD registration.
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J : investigation, methodology, writing—original draft, writing—review & editing. NV : conceptualization, supervision. K : investigation, writing—review and editing, formal analysis, methodology. DJ : writing—review and editing. MK : writing—review & editing, formal analysis. PS : writing—review and editing. VB : writing—review & editing, formal analysis.
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Jyoti, Vijayan, N., Kiran et al. Study on growth, mechanical, optical, and topological properties of sodium p-nitrophenolate p-nitrophenol dihydrate single crystal. J Mater Sci: Mater Electron 35, 283 (2024). https://doi.org/10.1007/s10854-024-12041-5
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DOI: https://doi.org/10.1007/s10854-024-12041-5