Ab initio calculations on large molecules using molecular fragments. Preliminary investigation of ethyl chlorophyllide a and related molecules |
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| Authors: | Dale Spangler Ross McKinney Ralph E Christoffersen Gerald M Maggiora Lester L Shipman |
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| Institution: | Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA;Department of Biochemistry, University of Kansas, Lawrence, Kansas 66045, USA;Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA |
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| Abstract: | Ab initio SCF calculations using the molecular fragment method are reported for four molecules related to chlorophyll a, i.e., free-base porphine, magnesium porphine, magnesium chlorin, and ethyl chlorophyllide a. Molecular orbital structure, the “four-orbital model”, reactivity sites, and Mg···N interactions are discussed. |
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| Keywords: | Author to whom correspondence should be addressed |
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