Quantum-chemical calculation of nmr spectra of functionalized silica surface

Authors

  • Юлия Анатольевна Мирошниченко National Technical University of Ukraine “Kyiv Polytechnic Institute”, 37 Peremogy ave. Kyiv, Ukraine, 03056, Ukraine
  • Юрий Александрович Безносик National Technical University of Ukraine “Kyiv Polytechnic Institute”, 37 Peremogy ave. Kyiv, Ukraine, 03056, Ukraine
  • Олеся Валентиновна Смирнова O.O.Chuyko Institute of Surface Chemistry of NAS of Ukraine, General Naumov Street, 17, Kyiv, Ukraine, 03164, Ukraine
  • Юрий Леонидович Зуб O.O.Chuyko Institute of Surface Chemistry of NAS of Ukraine, General Naumov Street, 17, Kyiv, Ukraine, 03164, Ukraine

DOI:

https://doi.org/10.15587/1729-4061.2013.14812

Keywords:

quantum-chemical calculations, NMR spectrum, shielding constant, IR spectrum, functionalized silica surface, hydrogen bond

Abstract

On the basis of quantum-chemical calculations of NMR spectra (DFT (GIAO/B3LYP / 6-311 + + G (d, p))) of fragments of the surface of silica, which is functionalized by phosphene-oxide, nitrogen containing and thiourea groups [≡ Si (CH2) 2P (O) ( OC2H5), ≡ Si (CH2) 2P (O) (OH) 2, ≡ Si (CH2) 3NH2, ≡ Si (CH2) 3NHC (S) NHC2H5], the correct assignment of resonant frequencies in the theoretical and experimental NMR spectra of the synthesized adsorbents was carried out. The theoretical analysis of the NMR spectra of the studied fragments permits to identify the causes that determine the behavior of the surface layer of modified silicas. The values of chemical shifts of shielding constants at nuclei 13C 31P were determined when forming hydrogen bonds between the donor and silane groups with and without water molecule.

The data of quantum-chemical calculations of fragments of surface when determining the factors that influence the position of signals in the NMR spectra are in some cases significant additional argument in favor of the existence of certain structures on the surface.

Author Biographies

Юлия Анатольевна Мирошниченко, National Technical University of Ukraine “Kyiv Polytechnic Institute”, 37 Peremogy ave. Kyiv, Ukraine, 03056

Master

Department of Cybernetics of Chemical Technology Processes

Юрий Александрович Безносик, National Technical University of Ukraine “Kyiv Polytechnic Institute”, 37 Peremogy ave. Kyiv, Ukraine, 03056

Ph. D. Associate Professor

Department of Cybernetics of Chemical Technology Processes

Олеся Валентиновна Смирнова, O.O.Chuyko Institute of Surface Chemistry of NAS of Ukraine, General Naumov Street, 17, Kyiv, Ukraine, 03164

Ph.D, Associate Research

Section "Surface Chemistry of hybrid materials"

Юрий Леонидович Зуб, O.O.Chuyko Institute of Surface Chemistry of NAS of Ukraine, General Naumov Street, 17, Kyiv, Ukraine, 03164

Doctor of Chemical Sciences, Professor

Section "Surface Chemistry of hybrid materials"

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Published

2013-06-19

How to Cite

Мирошниченко, Ю. А., Безносик, Ю. А., Смирнова, О. В., & Зуб, Ю. Л. (2013). Quantum-chemical calculation of nmr spectra of functionalized silica surface. Eastern-European Journal of Enterprise Technologies, 3(6(63), 52–56. https://doi.org/10.15587/1729-4061.2013.14812

Issue

Vol. 3 No. 6(63) (2013): Technologies of organic and inorganic substances

Section

Technology organic and inorganic substances

License

Copyright (c) 2014 Юлия Анатольевна Мирошниченко, Юрий Александрович Безносик, Олеся Валентиновна Смирнова, Юрий Леонидович Зуб

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