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Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications

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Abstract

Coating of nanoparticles by various molecules is promising way to modify their surfaces and extend their bio-functionality, and infrared (IR), and spectroscopy of electronic transitions at ultraviolet and visible (UV/VIS) wavelengths are suitable techniques to investigate details of their attachment at nanoparticle surface. In the present work structure and optical properties of dextran, chitosan, oleic acid and poly(ethylene glycol) have been investigated by semi-empirical quantum mechanics, and ab initio Hartree–Fock calculations using the HyperChem® software package (http://www.hyper.com). The equilibrium conformations, IR, and UV/VIS spectra of molecules of various lengths, before and after their attachment to the magnetite (111) surface are determined, and IR modes and UV/VIS transitions that change the most upon the molecules attachment identified. The results are compared to the existing experimental data and the results of similar calculations, and possible implications for biological applications of nanoparticles coated with the investigated molecules have been discussed.

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Acknowledgments

This work is done under the grant III 45003 of the Ministry of Education, Science and Technological development of Republic of Serbia.

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Authors and Affiliations

  1. ICT College of Vocational Studies, Zdravka Čelara 16, 11000, Belgrade, Serbia

    Danica Mamula Tartalja

  2. “Vinča” Institute of Nuclear Sciences, University of Belgrade, POB 522, 11001, Belgrade, Serbia

    Bojana Kuzmanović, Ivana Radisavljević & Nenad Ivanović

  3. Departmento de Ingeniería Electrónica, Universidad Politécnica de Madrid, Calle Ramiro de Maeztu 7, 28040, Madrid, Spain

    Slobodan Bojanić

Authors
  1. Danica Mamula Tartalja
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  2. Bojana Kuzmanović
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  3. Slobodan Bojanić
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  4. Ivana Radisavljević
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  5. Nenad Ivanović
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Correspondence to Danica Mamula Tartalja.

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This article is part of the Topical Collection on Advances in the science of light.

Guest Edited by Jelena Radovanovic, Milutin Stepić, Mikhail Sumetsky, Mauro Pereira, and Dragan Indjin.

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Tartalja, D.M., Kuzmanović, B., Bojanić, S. et al. Calculations of optical properties of some molecules suitable for coating of nanoparticles for biological applications. Opt Quant Electron 48, 241 (2016). https://doi.org/10.1007/s11082-016-0513-2

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  • DOI: https://doi.org/10.1007/s11082-016-0513-2

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