Complex formation of Sn(II) with L-cysteine: An IR, DTA/TGA and DFT Investigation

Описание

Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1016/j.saa.2013.11.048

Ключевые слова: Sn(II), L-Cysteine, DFT, IR spectroscopy, Ab initio simulations, Complex formations, Density functionals, Geometry optimization, Self-consistent field, Vibrational assignment, Calculations, Infrared spectroscopy, Light weight rolling stock, Molecular physics, Quantum chemistry, Tin, Amino acids, coordination compound, cysteine, article, chemical structure, chemistry, conformation, quantum theory, thermogravimetry, Coordination Complexes, Models, Molecular, Molecular Conformation, Spectroscopy, Fourier Transform Infrared

Аннотация: The novel complex of Sn(II) with L-cysteine (L-H(2)Cys) has been synthesized and characterized by elemental analysis, TGA and IR spectroscopy. Vibrational assignment and DFT/PBE0/def2-TZVP ab initio simulation give evidence of cysteine molecule being coordinated to Sn(II) as three-dentate chelating N,O,S-donor ligand. The four PerdПоказать полностьюew density functionals TPSS, PBE0, PBE, TPSSh have been tested to provide consistency of simulated and experimental IR spectra, the best result is provided by unweighted Hartree-Fock density functionals (PBE, TPSS). On the contrary, the Hartree-Fock weighted functionals (PBE0, TPPSh) provide the most accurate geometry optimization. Unharmonic frequencies are obtained via ab initio vibrational self-consistent field (PT2-VSCF) calculations at DFT/TPSS/Def2-TZVP level, the vibrational assignment of IR spectra has been carried out. (C) 2013 Elsevier B.V. All rights reserved.

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Издание

Журнал: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Выпуск журнала: Vol. 122

Номера страниц: 565-570

ISSN журнала: 13861425

Место издания: OXFORD

Издатель: PERGAMON-ELSEVIER SCIENCE LTD

Авторы

  • Novikova G.V. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Petrov A.I. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Staloverova N.A. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Shubin A.A. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Dergachev I.D. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)

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