title: DFT and ab initio calculations of the vibrational frequencies and visible spectra of triazenes derived from cyclic amines.
abstract: We present a detailed analysis of the structural, infrared spectra and visible spectra of the 4-substituted aminoazo-benzenesulfonyl azides. The preparation of 4-sulfonyl azide benzenediazonium chloride with cyclic amines of various ring sizes (pyrrolidine, piperidine, 4-methylpiperidine, N-methylpiperazine, morpholine and hexamethyleneimine) 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: Rezvan
authors.initials: R
authors.lastname: Shiasi
mesh_terms: D000588:Amines / Q000737:chemistry; D001386:Azides / Q000737:chemistry; D006844:Hydrocarbons, Cyclic / Q000737:chemistry; D008432:Mathematical Computing; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D014226:Triazenes / Q000737:chemistry*; D014732:Vibration
chemical_list: D000588:Amines; D001386:Azides; D006844:Hydrocarbons, Cyclic; D014226:Triazenes