Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.01,5]dec-8-ene-3,3-dioxide

Arslan H., Demircan A., GÖKTÜRK E.

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, cilt.69, sa.1, ss.105-112, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 69 Sayı: 1
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.03.015
  • Dergi Adı: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.105-112
  • Anahtar Kelimeler: Cycloaddition, DFT, HF, IMDA, Infrared spectrum, Molecular calculations, Tricyclic sulfones
  • Hatay Mustafa Kemal Üniversitesi Adresli: Hayır

Özet

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.01,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm-1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound. © 2007 Elsevier B.V. All rights reserved.