A study of molecular structure and vibrational spectra of copper(II) halide complex of 2-(2 '-thienyl)pyridine


Gokce H., Bahceli S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.96, ss.139-147, 2012 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 96
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.saa.2012.05.005
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.139-147

Özet

In this study, the metal(II) halide of 2-(2'-thienyl)pyridine. (C9H7NS), (with synonym, 2-(2'-pyridyl)thiophene and 2-thiophen-2-ylpyridine), (in abbreviated pyth) have been formed by the reaction with copper chloride and was formulated as (Cu(pyth)(2)Cl-2). The structure and vibrational wavenumbers of the formed compound have been calculated by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) and LANL2DZ basis sets in the ground state, for the first time. Comparison of the observed IR and micro-Raman fundamental frequencies of the mentioned compound and calculated results by density functional B3LYP/6-31++G(d,p) and B3LYP/LANL2DZ methods indicates that B3LYP/LANL2DZ is superior to the scaled B3LYP/6-31++G(d,p) approach for both molecular vibrational modes and optimized geometric parameters of [Cu(pyth)(2)Cl-2] complex. The results of computations exhibit that the copper atom is surrounded by N atoms of pyth ligand molecule and Cl atoms. (C) 2012 Elsevier B.V. All rights reserved.