Molecular structure and vibrational spectra of 4-, 5-, 6-chloroindole

Ozisik H., Saglam S., Bayari S.

STRUCTURAL CHEMISTRY, vol.19, no.1, pp.41-50, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 19 Issue: 1
  • Publication Date: 2008
  • Doi Number: 10.1007/s11224-007-9247-x
  • Journal Name: STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.41-50
  • Hacettepe University Affiliated: Yes

Abstract

The molecular geometry, IR intensities, harmonic and anharmonic vibrational frequencies of 4-, 5-, 6-chloroindole in the ground state were calculated by DFIF/B3LYP level of theory using the 6-31G (d, p) basis set. To give complete and reasonable vibrational assignments, the normal coordinate analysis has been performed for 4-chloroindole, 5-chloroindole and 6-chloroindole. The effect of position of chloro atom on the molecular properties (electron density, dipole moments and energies) of the indole aromatic system is examined on the basis of calculation data for 4-, 5- and 6-chloroindoles.