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Ab initio MO calculations of the chlorophyll dimer in the photosynthetic reaction center
Author(s) -
Sakuma Toshihiro,
Takada Toshikazu,
Kashiwagi Hiroshi,
Nakamura Haruki
Publication year - 1990
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.560381712
Subject(s) - dimer , photosynthetic reaction centre , ab initio , chemistry , quantum chemistry , molecular orbital , computational chemistry , chlorophyll a , ab initio quantum chemistry methods , chlorophyll , photosynthesis , crystallography , molecule , organic chemistry , supramolecular chemistry , biochemistry , crystal structure
Abstract Ab initio molecular orbital ( MO ) calculations of the chlorophyll dimer have been carried out, using the structure determined by Deisenhofer et al. for Rhodopseudomonas viridis . AMOSS , a new MO program package developed by the NEC quantum chemistry group for vector computers was used. The dimerization energy is estimated to be 16.1 kcal/mol, indicating that the dimerization of the chlorophylls at the present geometry seems to be unfavorable. Two possible reasons are discussed. One is the underestimation of π‐π interactions between the chlorophylls. The other is the influences by the proteins surrounding the dimer.