Molecular structure, harmonic and anharmonic frequency calculations of 2,4-dichloropyrimidine and 4,6-dichloropyrimidine by HF and density functional methods


Rani U., OTURAK H. , Sudha S., Sundaraganesan N.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.78, no.5, pp.1467-1475, 2011 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 78 Issue: 5
  • Publication Date: 2011
  • Doi Number: 10.1016/j.saa.2011.01.028
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.1467-1475

Abstract

Quantum chemical calculations of energies, geometrical structural parameters, harmonic and anharmonic frequencies of 2,4-DCP and 4,6-DCP were carried out by HF and density functional theory methods with 6-311++G(d,p) as basis set. The assignment of each normal mode has been made using the observed and calculated frequencies, their IR and Raman intensities. A detailed interpretation of the FT-IR and Fr-Raman spectra of 2,4-DCP and 4,6-DCP was reported on the basis of the calculated potential energy distribution (HD). A comparison of theoretically calculated vibrational frequencies atB3LYP/6-311++G(d,p) with FT-IR and FT-Raman experimental data shows good agreement between them. Natural atomic charges of 2,4-DCP and 4,6-DCP were calculated and compared with pyrimidine molecule. (C) 2011 Elsevier B.V. All rights reserved.