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Colour and Constitution of Anthraquinonoid Dyes. Part II–Modified PPP Calculations and Annelation Effects
Author(s) -
Kogo Yoshiya,
Kikuchi Hikaru,
Matsuoko M.,
Kitao† T.
Publication year - 1980
Publication title -
journal of the society of dyers and colourists
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.297
H-Index - 49
eISSN - 1478-4408
pISSN - 0037-9859
DOI - 10.1111/j.1478-4408.1980.tb03496.x
Subject(s) - annulation , chemistry , moiety , ring (chemistry) , excitation , computational chemistry , photochemistry , medicinal chemistry , stereochemistry , organic chemistry , physics , quantum mechanics , catalysis
The Pariser–Parr–Pople (PPP) method with the variable (3, yapproximation has been used to calculate the ^–electronic excitation energy of 1, 4–disubstituted benzo– and dibenzo–anthraquinone dyes. A good linear correlation between the observed and calculated values for the first –* excitation was found for a series of benzo AQ dyes. The effect of annelation on the colour of benzo AQ dyes was studied on the basis of the calculated results. It was concluded that 2, 3–annelation differs from 5, 6– and 6, 7–annelation because the 2, 3–benzo ring is also included in the donor moiety.