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Ab initio mo calculations on the chlorophyll–water system and estimation of the structure of the special pair
Author(s) -
Kashiwagi Hiroshi,
Hirota Fumihiko,
Nagashima Umpei,
Takada Toshikazu
Publication year - 1986
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.560300303
Subject(s) - chemistry , ab initio , ab initio quantum chemistry methods , intermolecular force , molecule , hydrogen bond , ionization energy , hydrogen atom , atom (system on chip) , computational chemistry , dispersion (optics) , moiety , atomic physics , ionization , ion , physics , stereochemistry , quantum mechanics , alkyl , organic chemistry , computer science , embedded system
Ab initio LCAO SCF MO calculations were carried out on the chlorophyll–water system, which is considered as a moiety of the so‐called special pair in the reaction center of photosynthesis. The ionization potential and electron affinity of the system were 6.16 and 0.30 eV from the Δ SCF calculations. By using the atom–atom potential method for describing intermolecular interactions, we estimate the structure of the pair to be very close to that proposed by Shipman and others. The two major contributions to interaction energy are due to hydrogen bonds with water molecules and dispersion between the two chlorophyll planes, respectively.