title: FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol.
abstract: The FT-IR and FT-Raman spectra of 2,3-difluoro phenol (2,3-DFP) has been recorded in the region 4000-400 and 4000-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,3-DFP were obtained by the ab initio HF and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-311+G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.
authors.affiliation: Department of Physics (Engineering), Annamalai University, Annamalai Nagar, India. sundaraganesan_n2003@yahoo.co.in
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
authors.forename: B
authors.initials: B
authors.lastname: Anand
authors.forename: C
authors.initials: C
authors.lastname: Meganathan
authors.forename: B Dominic
authors.initials: BD
authors.lastname: Joshua
mesh_terms: D002244:Carbon; D005461:Fluorine; D006859:Hydrogen; D008956:Models, Chemical; D010100:Oxygen; D010636:Phenols / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: C526644:2,3-difluoro phenol; D010636:Phenols; D005461:Fluorine; D002244:Carbon; D006859:Hydrogen; D010100:Oxygen