Stereoelectronic Properties of Aggregated Chlorophyll Systems. Progress Report, January 1, 1980-December 31, 1981

摘要

During the first eight months of the current contrac year substantial progress has been made in several areas. Quantum mechanical characterization of Chl and BChl systems has continued. SCF MO CI calculations on the pi -anion radicals of Chl a and Pheo a, on the enol form of Chl a, and on a model dimer of porphine were completed. Similar calculations are currently in progress on Pheo a enol and anthroquinone (an analog of plastoquinone). An analysis of S(-2k) dipole sums (Cauchy coefficients) has recently been published, and a fitting procedure for obtaining consistent S(-2k) dipole sums from optical refractivity data has been developed and applied to a large number of molecules. A manuscript describing the details of an empirical potential function procedure developed to study the structure of the components of photosynthetic systems has also been accepted for publication; and preliminary studies aimed at developing a quadratic valence force field for studying Chl species are underway. (ERA citation 06:032478)