title: Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).
abstract: In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data.
authors: Giresun University, Vocational High School of Health Services, Güre Campus, 28200 Giresun, Turkey.
authors: Halil
authors: H
authors: Gökce
authors: Semiha
authors: S
authors: Bahçeli
mesh_terms: D006038:Glyoxylates / Q000737:chemistry*; D019216:Metals, Heavy / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D006038:Glyoxylates; D019216:Metals, Heavy; D013876:Thiophenes; C031150:glyoxylic acid
keywords: DFT; FT-IR; Metal halide; Micro-Raman and UV–vis; Spectroscopies; TPGA