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Theoretical studies of homogeneous catalysis by transition metal complexes

Citation

Rappe, Anthony Kay (1981) Theoretical studies of homogeneous catalysis by transition metal complexes. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-02032005-112022

Abstract

CHAPTER 1: Extensive ab initio calculations (double zeta plus polarization function basis with correlated wavefunctions) on the oxidation of hydrocarbons by chromyl chloride are combined with standard thermochemical methods to predict the energetics for oxidation of alkanes, alcohols, and alkenes. Additional results are presented on the analogous oxidations by molybdyl chloride. A common feature of all these reactions is identified and explained. CHAPTER 2: Extensive ab initio calculations (double zeta plus polarization function basis with correlated wavefunctions) on the olefin metathesis reaction with high valent Mo and W catalysts are combined with standard thermochemical methods to predict the energetics of potential intermediates. The active catalyst is identified and explained together with several subsidiary features of the reaction manifold. CHAPTER 3: A unifying generalized valence bond view of transition metal ligand bonding is presented as well as the energetics and structural characteristics of several ligand types. Additionally, the energetics for several ligand exchange reactions of potential synthetic utility are presented.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:chemistry
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Awards:The Herbert Newby McCoy Award, 1980
Thesis Availability:Restricted to Caltech community only
Research Advisor(s):
  • Goddard, William A., III
Thesis Committee:
  • Unknown, Unknown
Defense Date:20 October 1980
Record Number:CaltechETD:etd-02032005-112022
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-02032005-112022
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:483
Collection:CaltechTHESIS
Deposited By: Imported from ETD-db
Deposited On:07 Feb 2005
Last Modified:26 Dec 2012 02:30

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