FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine

Kesan G., BAĞLAYAN Ö., PARLAK C., ALVER Ö., ŞENYEL M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.88, pp.144-155, 2012 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 88
  • Publication Date: 2012
  • Doi Number: 10.1016/j.saa.2011.12.020
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.144-155
  • Keywords: Halide complexes, Vibrational spectra, DFT, 1-Phenylpiperazine, EFFECTIVE CORE POTENTIALS, AB-INITIO CALCULATIONS, DENSITY-FUNCTIONAL THEORY, VIBRATIONAL ASSIGNMENT, MOLECULAR CALCULATIONS, CONFORMATIONAL STABILITY, PALLADIUM(II) COMPLEXES, INFRARED-SPECTRA, LIGANDS, CD
  • Anadolu University Affiliated: Yes

Abstract

New metal halide complexes in the form of M(pp)(2)Cl-2 (where pp = 1-phenylpiperazine and M = Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compounds are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with Lanl2dz basis set. Furthermore, reliable vibrational assignments made on the basis of potential energy distribution (PED) were calculated and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of these compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data. (C) 2011 Elsevier B.V. All rights reserved.