Ab initio calculations on large molecules using molecular fragments. Preliminary investigation of ethyl chlorophyllide a and related molecules |
| |
| Authors: | Dale Spangler Ross McKinney Ralph E. Christoffersen Gerald M. Maggiora Lester L. Shipman |
| |
| Affiliation: | 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 |
| |
| 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. |
| |
| Keywords: | Author to whom correspondence should be addressed. |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
