ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The molecular structures of the H-chromophore of the indigoid dyes and five other isomers are studied by ab initio MP2/6-31 + G*//HF/6-31 + G* method. The bond angles are affected by the π-electron conjugation. The molecular structures of the H-chromophores and indigoid dyes indicate that the benzene rings and the five-membered rings are structurally important. The absorption maxima of the H-chromophores are successfully calculated by CI-singles-MP2/6-31 + G* theory for the first time and correspond to the HOMO, LUMO transition. All these transitions are the π-π* transitions. Like the indigoid dyes, trans isomers have the bathochromic shifts of the absorption maxima, and the bathochromic shifts are found with the best donor group of —NH. From these calculations, the absorption maxima of some indigoid dyes can be explained by their H-chromophores qualitatively. © 1995 by John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540160804
