کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1237736 | 968906 | 2008 | 9 صفحه PDF | دانلود رایگان |
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of o-chlorophenoxy acetic acid (OCPAA) and p-chlorophenoxy acetic acids (PCPAA). The FT-IR and Fourier transform-Raman spectra of both the compounds was recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods with 6-311++G(d,p) basis set and harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compounds were also performed at B3LYP/6-311++G(d,p) level of theory. A detailed interpretation of the infrared and Raman spectra of o-chloro and p-chlorophenoxy acetic acid is reported. The theoretical FT-IR spectrograms for the title molecules have been constructed.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 70, Issue 2, July 2008, Pages 430–438