Quantum-chemical calculation of fragments of silica functionalized by nitrogen-, phosphorus- and sulfur-containing groups

Authors

  • Юлия Анатольевна Мирошниченко National Technical University of Ukraine "Kiev Polytechnic Institute" Pobeda, 37, Kiev, Ukraine, 03056, Ukraine
  • Юрий Александрович Безносик National Technical University of Ukraine "Kiev Polytechnic Institute" Pobeda, 37, Kiev, Ukraine, 03056, Ukraine
  • Олеся Валентиновна Смирнова Institute of Surface Chemistry. A.A.Chuyko, National Academy of Sciences of Ukraine street. General Naumov, 17, Kiev, 03164, Ukraine
  • Юрий Леонидович Зуб Institute of Surface Chemistry. A.A.Chuyko, National Academy of Sciences of Ukraine street. General Naumov, 17, Kiev, 03164, Ukraine

DOI:

https://doi.org/10.15587/1729-4061.2012.3958

Keywords:

Quantum-chemical calculations, nitrogen, рhosphorus and sulfur functionalized organosilica, (DFT/b3lyp/6-31g(d, p))

Abstract

As a result of quantum-chemical calculations (DFT/b3lyp/6-31g(d,p)  of fragments, which  reflect the surface structure of  xerogels, functionalized by  amine,  phosphinoxide and  thiourea  groups, the geometrical  parameters  of these complexing group and the potential  existence  of they  intramolecular interactions were  found

Author Biographies

Юлия Анатольевна Мирошниченко, National Technical University of Ukraine "Kiev Polytechnic Institute" Pobeda, 37, Kiev, Ukraine, 03056

Master

Department of Cybernetics of Chemical Process

Юрий Александрович Безносик, National Technical University of Ukraine "Kiev Polytechnic Institute" Pobeda, 37, Kiev, Ukraine, 03056

Ph.D., Associate Professor

Department of Cybernetics of Chemical Process

Олеся Валентиновна Смирнова, Institute of Surface Chemistry. A.A.Chuyko, National Academy of Sciences of Ukraine street. General Naumov, 17, Kiev, 03164

Ph.D., Associate Research Fellow, Department

Department of "Chemistry of the surface of the hybrid materials"

Юрий Леонидович Зуб, Institute of Surface Chemistry. A.A.Chuyko, National Academy of Sciences of Ukraine street. General Naumov, 17, Kiev, 03164

Doctor of Chemical Sciences, Department Head

Department of "Chemistry of the surface of the hybrid materials"

References

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Published

2012-04-01

How to Cite

Мирошниченко, Ю. А., Безносик, Ю. А., Смирнова, О. В., & Зуб, Ю. Л. (2012). Quantum-chemical calculation of fragments of silica functionalized by nitrogen-, phosphorus- and sulfur-containing groups. Eastern-European Journal of Enterprise Technologies, 2(14(56), 49–51. https://doi.org/10.15587/1729-4061.2012.3958

Issue

Vol. 2 No. 14(56) (2012): Computer modeling in chemistry, technology and systems for sustainable development

Section

Computer modeling in chemistry, technology and systems for sustainable development

License

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

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