Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2008, Vol.69 (1), p.105-112
• Main Authors: Arslan, Hakan, Demircan, Aydın, Göktürk, Ersen
• Format: Article
• Language: English
• Subjects: Cycloaddition; DFT; Heterocyclic Compounds, 3-Ring - chemical synthesis; Heterocyclic Compounds, 3-Ring - chemistry; IMDA; Infrared spectrum; Models, Chemical; Molecular calculations; Spectroscopy, Fourier Transform Infrared; Tricyclic sulfones; Vibration
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2007.03.015

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]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.