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, cilt.78, ss.1467-1475, 2011 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 78 Konu: 5
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.saa.2011.01.028
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.1467-1475

Özet

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.