title: Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans.
abstract: In this study 1-substituted phenyl-3,5-diphenylformazans were synthesized from benzaldehyde-N-phenylhydrazone and appropriate phenyldiazonium salts having CH(3), Br, and Cl at the o-, m-, and p-positions of 1-phenyl ring. Their structures were determined by infrared and ultraviolet-visible spectra. Bathochromic effect in accordance with the electron-donating effect of CH(3), Br, and Cl group and its magnitude were dependent upon type and position of substituent on the ring. The ground-state geometries and absorption wavelengths for 1-phenyl substituted formazans were studied with density functional theory and time-dependent density functional theory. The calculations were carried out by using PBE1PBE functional with 6-311G(2d,2p) basis set for lambda(max) of the UV-vis spectra for the studied formazans. A good agreement was obtained between the experimental and computed values.
authors.affiliation: Gazi University, Education Faculty, Department of Chemistry, Ankara, Turkey. habibe@gazi.edu.tr
authors.forename: Habibe
authors.initials: H
authors.lastname: Tezcan
authors.forename: Nesrin
authors.initials: N
authors.lastname: Tokay
mesh_terms: D001547:Benzaldehydes / Q000737:chemistry*; D005562:Formazans / Q000737:chemistry*; D007202:Indicators and Reagents / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013057:Spectrum Analysis
chemical_list: D001547:Benzaldehydes; D005562:Formazans; D007202:Indicators and Reagents; D012997:Solvents