title: Semiempirical infrared spectra simulations for some aromatic amines of interest for azo dye chemistry.
abstract: A set of semiempirical methods (PM3, AM1, MNDO, MNDO3, INDO, CNDO and ZINDO/1) has been tested to find the best tool for the identification of aromatic amines by infrared spectroscopy. Analysed were 1,4-, 1,3-, 1,2-phenylenediamines and aniline, amines commonly used in the dye industry. Of all the semiempirical methods tested, AM1 showed the closest correspondence to experimental values. It provided the best linearity between the calculated and experimental frequencies (correlation coefficient, cc = 0.9993). In the range of -NH2 stretching vibrations, the best correspondence between the theoretical and experimental frequencies was achieved for the PM3 method (cc = 0.8369).
authors.affiliation: Technical University of Lódź, Faculty of Textile Engineering and Environmental Protection, Textile Institute, Willowa, Poland. apielesz@aristo.pb.bielsko.pl
authors.forename: A
authors.initials: A
authors.lastname: Pielesz
authors.forename: A
authors.initials: A
authors.lastname: Włochowicz
mesh_terms: D000588:Amines / Q000032:analysis*; D001391:Azo Compounds / Q000032:analysis*; D004396:Coloring Agents / Q000032:analysis*; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared / Q000379:methods
chemical_list: D000588:Amines; D001391:Azo Compounds; D004396:Coloring Agents