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A density functional study of 1,1,5‐tris(4‐dimethylaminophenyl)‐3‐methyl‐divinylene
Author(s) -
Fellah Mehmet Ferdi,
Onal Isik
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22087
Subject(s) - density functional theory , molecule , chemistry , bond length , raman spectroscopy , spectral line , benzene , alkene , computational chemistry , physics , organic chemistry , optics , catalysis , astronomy
The optimized molecular structural parameters and UV‐vis, IR and Raman spectra of a dye molecule with an open formula of 1,1,5‐Tris(4‐dimethylaminophenyl)‐3‐methyl‐divinylene are determined by means of density functional theory (DFT) calculations using B3LYP/6‐31G** formalism. Neutral and cationically charged molecules are used for DFT computations. CC, CC, and NC bond distances of dimethylaminophenyl groups of the dye molecule are in reasonable agreement with the experimental and theoretical CC, CC, and NC bond lengths of the group reported in the literature. Because Vis‐NIR region is near UV‐Vis region in the electromagnetic spectra, calculated maximum wavelengths of UV‐vis spectra are close to those of the experimental VIS‐NIR spectra reported. CC stretching frequencies calculated for dimethylaminophenyl, alkene, and benzene ring groups are also in good agreement with experimentally reported values. All calculated frequencies fall within 2.2% of the experimental frequency region. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010