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Molecular orbitals of zinc phthalocyanine
Author(s) -
Mathur S. C.,
Singh Jai
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.560060416
Subject(s) - molecular orbital , valence (chemistry) , atomic physics , coulomb , zinc , chemistry , atomic orbital , atom (system on chip) , charge (physics) , linear combination of atomic orbitals , ionization energy , ionization , electron , valence electron , molecular physics , molecule , physics , quantum mechanics , ion , organic chemistry , computer science , embedded system
Molecular orbitals of zinc phthalocyanine have been calculated with the help of a kind of extended Hückel technique. Coulomb and exchange integrals of the zinc atom have been approximated in a way equivalent to the valence state ionization energies of the particular metal orbital for a particular charge configuration. π‐electron charge densities over the atomic sites have been calculated and found in agreement with the observed results. π‐π* absorption (11000 cm −1 − 32000 cm −1 ) and charge transfer absorption (19000 cm −1 − 40000 cm −1 ) frequencies have also been calculated and found in agreement with the experiment.
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