title: DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids.
abstract: We present a detailed analysis of the structural, infrared spectra and visible spectra of a series of azo dyes preparation of salicylic acid and 2,4-dihydroxy benzoic acid derivatives as the coupling component. The preparation of these azo dyes with salicylic acid and 2,4-dihydroxy benzoic acid derivatives (salicylic acid, methyl salicylate, ethyl salicylate, butyl salicylate, methyl 2,4-dihydroxy benzoate, ethyl 2,4-dihydroxy benzoate, salicylaldehyde, salicylamide, 2,4-dihydroxy benzamide, salicylaldoxime) have been investigated theoretically by performing HF and DFT levels of theory using the standard 6-31G* basis set. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid phase FT-IR spectra are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations.
authors.affiliation: Department of Chemistry, Isfahan University of Technology, 8415483111 Isfahan, Iran. dabbagh@cc.iut.ac.ir
authors.forename: Hossein A
authors.initials: HA
authors.lastname: Dabbagh
authors.forename: Abbas
authors.initials: A
authors.lastname: Teimouri
authors.forename: Alireza Najafi
authors.initials: AN
authors.lastname: Chermahini
authors.forename: Maryam
authors.initials: M
authors.lastname: Shahraki
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D001565:Benzoates / Q000737:chemistry*; D003198:Computer Simulation; D006900:Hydroxylation; D008958:Models, Molecular; D015394:Molecular Structure; D013053:Spectrophotometry
chemical_list: D001391:Azo Compounds; D001565:Benzoates