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Author Marchi, M. ♦ Hutter, J. ♦ Parrinello, M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword BIOLOGY AND MEDICINE, BASIC STUDIES ♦ PHYSICS ♦ MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ♦ SOLAR ENERGY ♦ ORGANIC COMPOUNDS ♦ ELECTRON DENSITY ♦ CHLOROPHYLL ♦ MOLECULAR CRYSTALS ♦ BACTERIA ♦ PHOTOSYNTHETIC REACTION CENTERS ♦ MOLECULAR STRUCTURE ♦ MOLECULAR MODELS ♦ PHOTOSYNTHESIS
Abstract In this communication we present an ab initio study of the crystal of methyl bacteriophorbide (MeBPheo) a, a bacteriochlorophyll derivative, and high-precision structure of which is available. Our main purpose has been to investigate the viability of the technique toward complex molecular systems relevant to biologically important phenomena, in this particular case photosynthesis. Here we present the following results: First, we show that DFT is capable of calculating nuclear positions in excellent agreement with the experimental X-ray structure. Second, the calculated electronic density of the HOMO orbital reveals a {pi} type bond between rings I and III, consistent with the one-dimensional chain structure of the MeBPheo a molecules in the crystal. Finally, after performing the optimization of the molecular geometry with one electron in the LUMO state, we find localized bond length changes near the ring II of the MeBPheo a. 19 refs., 3 figs.
ISSN 00027863
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-08-21
Publisher Place United States
Journal Journal of the American Chemical Society
Volume Number 118
Issue Number 33


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