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Electronic structural properties and photosynthesis
Author(s) -
Christoffersen Ralph E.
Publication year - 1979
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.560160314
Subject(s) - chemistry , ab initio , singlet state , molecule , excited state , ionization energy , electronic structure , computational chemistry , molecular orbital , ionization , chlorin , ground state , chemical physics , atomic physics , porphyrin , photochemistry , physics , organic chemistry , ion
A review of recent theoretical studies of molecules of interest to photosynthesis is given, in which the results of ab initio self‐consistent‐field plus configuration‐interaction studies are discussed. Ground‐state and low‐lying excited singlet and triplet state descriptions are presented for six molecules, including Mg‐porphine, Mg‐chlorin, ethyl chlorophyllide a , and their corresponding magnesium‐free analogs. The data are then used to rationalize a variety of observed properties, including molecular orbital structure, ionization potentials, chemical reactivity, Franck‐Condon transition energies, oscillator strengths, transition polarizations, and other properties. As a result, relatively comprehensive and complete descriptions of the electronic structural features of chlorophyll a and related molecules are obtained, which are in general in good agreement with available experimental data, but which also provide new concepts and reinterpretation of existing data in several instances.