Theoretical study on metal complexes of porphyrin isomers, octapyrrolic macrocycles and bleomycin

Abstract

My Master of Philosophy program is on the studies of chemistry using theoretical ab initio quantum mechanical computational approach. I have focused on two subjects, expanded porphyrin family and bleomycin. Chapter 1 is an introductory note on the chemistry porphyrin family. In Chapter 2, the study of six nickel complexes and two palladium complexes of porphyrin isomers is presented. The main focus is on the geometries, relative stabilities, electronic structures and comparison with previous study on free-bases. In Chapter 3, a new class of octapyrroles shown interesting geometrical features as well as racemization through a flip. Our results reveal the origin of these features. In Chapter 4, four sub-topics of bleomycin are studied and presented. They are metal coordination mode of activated bleomycin, preference of nucleotide radical formation at different position, pathway for degradation of nucleotide radical, and the relative leaving abilities of bases. Geometrical and energetics data are provided for prediction of the chemistry bleomycin.

Date of Award	1996
Original language	English
Awarding Institution	The Hong Kong University of Science and Technology