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Variable electronegativity SCF‐MO calculations on the electronic structure and spectra of some substituted benzenes I. Monosubstitutions
Author(s) -
Mishra P. C.,
Rai D. K.
Publication year - 1972
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.560060104
Subject(s) - electronegativity , chemistry , formalism (music) , excited state , spectral line , computational chemistry , electronic structure , excitation , bond length , reactivity (psychology) , atomic physics , molecular physics , molecule , physics , organic chemistry , quantum mechanics , art , musical , visual arts , medicine , alternative medicine , pathology
π‐electron SCF‐MO theory in its variable electronegativity formalism has been applied to some monosubstituted benzenes. Calculated charge densities and bond orders for the ground and the first excited electronic states are correlated with chemical reactivity and the changes in molecular geometry on electronic excitation. The calculated results for spectra are compared with those obtained using the PPP method and also with the available experimental data.