期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 135, 期 -, 页码 491-497出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.07.060
关键词
Sn(II); Amino acid; Glycine; DFT; Molecular spectroscopy
类别
资金
- Ministry of Education and Science of Russian Federation
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 amino 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.
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