Dale Spangler

Ab initio calculations on large molecules using molecular fragments. Preliminary investigation of ethyl chlorophyllide a and related molecules

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.

Ab Initio Calculations on Large Molecules Using Molecular Fragments. Initial Studies on Prostaglandin Pgf1β

An initial study on prostaglandin PGF1β has been carried out using ab initio quantum mechanics (the molecular fragment technique) and the crystallographically observed conformation. Analysis of the resulting charge distribution and molecular orbital structure has been carried out, and possible reactive sites in the molecule have been identified.