ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560381712
