Vibrational assignment, ab initio calculation and normal coordinate analysis of 2,2 '-biquinoline


Ozel A. E., Akyuz S.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.46, no.6, pp.1077-1081, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 6
  • Publication Date: 2005
  • Doi Number: 10.1007/s10947-006-0245-4
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1077-1081
  • Istanbul University Affiliated: No

Abstract

The vibrational wavenumbers and the fundamental modes of 2,2'-biquinoline were obtained by density functional theory (DFT) with the B3LYP functional using the 6-31G(d,p) basis set. The calculated wavenumbers were scaled by a single factor of 0.965 to correct them for vibrational anharmonicity, but the force constants were overestimated. Normal coordinate analysis of the molecule was also carried out by using the force field of the quinoline molecule and the force field parameters of quinoline are shown to be transferable to 2,2'-biquinoline. The potential energy distribution associated with the normal modes is also given. The theoretical wavenumbers are found to be in good agreement with the experimental data.