Тип публикации: статья из журнала
Год издания: 2015
Идентификатор DOI: 10.1016/j.saa.2014.07.060
Ключевые слова: Sn(II), Amino acid, Glycine, DFT, Molecular spectroscopy, Hydrogen bonds, Light weight rolling stock, Molecules, Tin, Ab initio simulations, Chelating ligands, Complex formations, Density functionals, IR and Raman spectroscopy, Simulated spectra, Vibrational assignment, Amino acids, chemical structure, chemistry, conformation, differential scanning calorimetry, infrared spectrophotometry, isomerism, quantum theory, Raman spectrometry, thermodynamics, thermogravimetry, vibration, Calorimetry, Differential Scanning, Differential Thermal Analysis, Models, Molecular, Molecular Conformation, Spectrophotometry, Infrared, Spectrum Analysis, Raman
Аннотация: The novel Sn(Gly)(2)center dot H2O complex compound has been synthesized and characterized by TGA, IR and Raman spectroscopy. Molecular spectroscopy and ab initio simulation have given the evidence of glycine molecule being coordinated to Sn(II) as bidentate chelating ligand by oxygen atom of carboxyl group and nitrogen atom of amiПоказать полностьюno group. Water molecule is bonded with amino and carboxylic groups by hydrogen bonds in the out sphere. The M06, TPSS, TPSSm, TPSSh and revTPSS density functionals have been tested for calculation of structural and vibrational data. The vibrational assignment of experimental IR and Raman and simulated spectra has been carried out. The TPSS and TPSSm density functionals and Def2-TZVP basis set have provided the most accurate results. (C) 2014 Elsevier B.V. All rights reserved.
Журнал: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Выпуск журнала: Vol. 135
Номера страниц: 491-497
ISSN журнала: 13861425
Место издания: OXFORD
Издатель: PERGAMON-ELSEVIER SCIENCE LTD