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Dissertation Information for Zhiwei Liu

NAME:
- Zhiwei Liu

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2000)

ADVISORS:
- Keiji Morokuma

COMMITTEE MEMBERS:
- Joel M. Bowman
- Tianquan Lian

MPACT Status: Fully Complete

Title: Theoretical studies of chemical processes

Abstract: "The current thesis concerns with theoretical studies of chemical processes and consists of five chapters.

The first chapter presents the mechanism studies of photodissociation of bromo-iodomethane, 1-bromo-2-iodoethane and 1-bromo-3-iodopropane with ab initio molecular orbital calculations. We propose a photodissociation mechanism that involves both adiabatic and diabatic processes to explain the different dissociation channels following the n(Br) [arrow right] ó*(C-Br) excitation. The overall nonadiabatic transition probabilities are calculated and compared with the experimental branching ratios in three systems. The second chapter deals with theoretical calculations on chemical processes involving transition metal surfaces or clusters. Part I of chapter 2 presents ab initio and density functional studies on the electronic structures of small Ni(111) and Pt(111) surface models and surface-adsorbate models. The correlations of electronic states between surface models of different sizes and between surface and surface-adsorbate are discussed in detail. Part II of chapter 2 focuses on the mechanism study of ethylene decomposition on Pt 2 cluster. The results of the two parts can be used to direct studies on the electronic structures of larger cluster models and the mechanisms of surface reactions. The third chapter also contains two parts. Part I presents a density functional study on 1,3-alkyl migration in silyl(silylene)iron complexes. Part II extends the study to 1,3-substitutent migration in phosphine-iron-silylene and silyl-iron-phosphinidene complexes. In both studies, the reaction mechanisms are revealed in detail. Based on the electronic structures, the migration tendencies of alkyl, amino and alkoxyl groups in organometallic complexes containing E-Fe=E ' (E, E ' = group 14, 15 elements) linkages are well explained. The fourth chapter presents an ONIOM study on the reaction mechanism for alternating copolymerization of carbon dioxide and epoxides (ethylene oxide and cylcohexene oxide) catalyzed by (BDI)ZnOCH 3 compound in which BDI represents a bulky â-diimine ligand. The last chapter deals with the development of semiempirical (MNDO/d) parameters for transition metals in spd basis."

MPACT Scores for Zhiwei Liu

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-04-13 14:10:31

Advisors and Advisees Graph