Dissertation Information for Dmitry V. KhoroshunNAME:
DEGREE:
DISCIPLINE:
SCHOOL: ADVISORS: COMMITTEE MEMBERS: MPACT Status: Fully Complete Title: Theoretical studies of chemical processes: Qualitative electronic structure aspects Abstract: Critical points (local minima, transition states, and minima on the seams of crossings) on the potential energy surfaces of several chemically interesting systems have been explored with quantum mechanical and combined quantum mechanical/molecular mechanical methods. The analysis of the results of the calculations, particularly the relationship between the qualitative electronic structure and the shapes of the sometimes interlocking potential energy surfaces, is emphasized as an important aspect of the studies, as outlined in Introduction. An investigation of a possible mechanism of ethylene polymerization catalyzed by Fe(II) complexes is described in Chapter I. Chapters II and III present a formulation of the trans promotion effect in transition metal complexes, a general trend with a predictive value. A description of the conformers of 5 ' -deoxyadenosyl radical and the speculations on the potential role of the findings in coenzyme B 12 -dependent enzymatic reactions constitute Chapter IV. Finally, an assessment of pre-dissociation pathways of vinoxy radical is reported in Chapter V. |
MPACT Scores for Dmitry V. KhoroshunA = 0 Advisors and Advisees Graph |