A theoretical study on the molecular structure and vibrational (FT-IR and Raman) spectra of cyano-bridged heteronuclear polymeric complex of triethylenetetramine

Kurkcudoglu G. S., Cetinkaya F., Arslan T.

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol.94, pp.110-118, 2012 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 94
  • Publication Date: 2012
  • Doi Number: 10.1016/j.saa.2012.03.011
  • Journal Name: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.110-118
  • Keywords: Triethylenetetramine, Cyano-bridged complex, Heteronuclear polymeric complex, Structural and vibrational analysis, DFT, B3LYP, LANL2DZ, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATION, FORCE-FIELDS, HARMONIC FREQUENCIES, CRYSTAL-STRUCTURE, INFRARED SPECTRA, SCALING FACTORS, ETHYLENEDIAMINE, DERIVATIVES, ASSIGNMENTS
  • Eskisehir Osmangazi University Affiliated: Yes

Abstract

The cyano bridged complex of triethylenetetramine was characterized by FT-IR, Raman spectroscopy and X-ray single crystal diffraction analysis. The molecular geometry and vibrational frequencies of the complex in the ground state have been calculated by using B3LYP density functional method with LANL2DZ basis set. A good correlation was found via comparison of the experimental and theoretical vibrational frequencies of complex. The complex of the type [Zn(teta)Ni(μ-CN) 2(CN) 2] n has been studied in the 4000-250 cm -1 region and assignment of all the observed bands were made. The analysis of the FT-IR and Raman spectra indicates that there are some structure spectra correlations. © 2012 Elsevier B.V. All rights reserved.