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Theoretical study of the derivative hydrocarbons of biphenylene. I. Electronic spectrum of the biphenylene
Author(s) -
Peradejordi F.,
Domingo R.,
FerńndezAlonso J. I.
Publication year - 1969
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.560030513
Subject(s) - biphenylene , electronegativity , excited state , linear combination of atomic orbitals , chemistry , ring (chemistry) , electronic structure , carbon atom , excitation , computational chemistry , molecule , carbon fibers , spectrum (functional analysis) , atomic physics , density functional theory , quantum mechanics , physics , materials science , basis set , phenylene , organic chemistry , composite number , composite material , polymer
The electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi‐empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: ( a ) The difference in effective electronegativity between the carbon atoms in the four‐membered ring and the other carbon atoms in the molecule. ( b ) The inclusion of doubly excited configurations in the description of the π‐electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.