Vibrational frequencies and structural determination of 2,2 '-biquinoline


Yurdakul Ş. , Yurdakul M.

JOURNAL OF MOLECULAR STRUCTURE, vol.834, pp.555-560, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 834
  • Publication Date: 2007
  • Doi Number: 10.1016/j.molstruc.2006.11.070
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.555-560

Abstract

We present a detailed analysis of the structure and infrared spectra of 2,2'-biquinoline. The vibrational frequencies of the 2,2'-biquinoline molecule have been analyzed using standard quantum chemical techniques. Frequencies have been calculated with HF, and DFT (BLYP, B3LYP and B3PW91) theory, using the standard 6-311G* as the basis set. The assignments of the observed bands corresponding to 2,2'-biquinoline were made on the basis of such calculations and the comparison with related molecules. (c) 2006 Elsevier B.V. All rights reserved.