title: FT-IR, FT-Raman spectra and quantum chemical calculations of some chloro substituted phenoxy acetic acids.
abstract: 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.
authors.affiliation: Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, Tamil Nadu, India. sundaraganesan_n2003@yahoo.co.in
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
authors.forename: C
authors.initials: C
authors.lastname: Meganathan
authors.forename: B
authors.initials: B
authors.lastname: Karthikeyan
mesh_terms: D000085:Acetates / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000085:Acetates; D002712:Chlorides; C415326:phenoxyacetic acid