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.
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 4000-525cm(-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.
Arslan
Hakan
H
Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343 Mersin, Turkey. arslanh@mersin.edu.tr
Demircan
Aydin
A
Göktürk
Ersen
E
D006575:Heterocyclic Compounds, 3-Ring / Q000138:chemical synthesis / Q000737:chemistry*; D008956:Models, Chemical; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
C527775:5-chloro-10-oxa-3-thia-tricyclo(5.2.1.0(1,5))dec-8-ene-3,3-dioxide; D006575:Heterocyclic Compounds, 3-Ring