ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
SCF-LCAO-MO-CI semi-empirical π-electron calculations have been made of the first two singlet transitions and ionization potentials of hydroxy-, methyl- and hydroxy-methyl substituted p-benzoquinone, using a modified Pariser-Parr-Pople method. The various molecules could be divided into two classes on the basis of their first π-electron transition, namely, those in which the 3-position was occupied and others where this position was vacant.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060217
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