AM1 CI and ZINDO/S study of quaternary salts of diazaphenanthrenes with haloalkanes.
For quaternary salts of diazaphenanthrenes 1-3 with methyl iodide 4-6, diiodomethane 7-9 and 1,2-dibromoethane 10-12 UV spectral values have been calculated by AM1 CI, and in the case of 4-6 also with ZINDO/S method. Correlations of experimental and calculated wavenumber values of considered compounds show good compatibility. For geometry optimisation of 4-9 the AM1 CI method has been used.
Peszke
Jerzy
J
Institute of Chemistry and Environmental Protection, Pedagogical University, Czestochowa, Poland.
Sliwa
Wanda
W
D000473:Alkanes / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D001372:Aza Compounds / Q000737:chemistry*; D006842:Hydrocarbons, Brominated / Q000737:chemistry; D007202:Indicators and Reagents; D008968:Molecular Conformation; D015394:Molecular Structure; D010616:Phenanthrenes / Q000737:chemistry*; D012492:Salts / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods
D000473:Alkanes; D000838:Anions; D001372:Aza Compounds; D006842:Hydrocarbons, Brominated; D007202:Indicators and Reagents; D010616:Phenanthrenes; D012492:Salts; C027947:methylene bromide