title: Complex formation of Sn(II) with glycine: an IR, DTA/TGA and DFT investigation.
abstract: The novel Sn(Gly)2⋅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.
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation. Electronic address: galina-n@mail.ru.
authors.forename: Galina V
authors.initials: GV
authors.lastname: Novikova
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation.
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Petrov
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation.
authors.forename: Natalya A
authors.initials: NA
authors.lastname: Staloverova
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation.
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Samoilo
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation.
authors.forename: Ilya D
authors.initials: ID
authors.lastname: Dergachev
authors.affiliation: Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University, 79 Svobodny Prospekt, 660041 Krasnoyarsk, Russian Federation.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Shubin
mesh_terms: D002152:Calorimetry, Differential Scanning; D004055:Differential Thermal Analysis; D005998:Glycine / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D013818:Thermogravimetry; D014001:Tin / Q000737:chemistry*; D014732:Vibration
chemical_list: D014001:Tin; D005998:Glycine
keywords: Amino acid; DFT; Glycine; Molecular spectroscopy; Sn(II)