By P. H. M. Budzelaar, J. H. van Lenthe (auth.), Piet W. N. M. Van Leeuwen, Keiji Morokuma, Joop H. Van Lenthe (eds.)
`... the ebook will fill a spot in organometallic chemistry, it offers a superb overview for the theoretical chemist and will stimulate the sensible chemist and the complicated scholar. the fashion of all contributions is apparent and straightforward to learn ... The booklet is suggested to someone attracted to the theoretical realizing of chemical phenomena. it's a publication to motivate.'
Zeitschrift für Physikalische Chemie, 195 (1996)
` ... offers a number of first-class examples of the ability of contemporary concept to enquire and to supply perception into the mechanisms of significant response mechanisms of particularly complicated molecular platforms. It illustrates the power of recent theoretical research to house real-world chemical reactions and obviously confirms that the distance among theoreticians and experimentalists during this quarter is quickly narrowing. I strongly suggest this e-book to these drawn to realizing organometallic catalytic processes.'
Applied Organometallic Chemistry, eleven (1997)
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Extra info for Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory
Also, in order to rationalize the experimental results for the oxidative addition reaction between the nickel atom and water, a high crossing probability has to be assumed . Since the potential surface for the high spin reactants is normally strongly repulsive, the crossing between the two spin surfaces will in most cases occur far out in the reactant channel, long before the saddle point of the reaction is reached. This is at least true in the most interesting cases where the low spin surface of the reactants is not too highly excited.
The metal atom which has the lowest barrier for breaking the C-C bonds in 41 OXIDATIVE ADDITION REACTIONS all three systems studied here is palladium. This is connected with the fact that palladium is the only metal atom with an SO ground state, which is the state with the least repulsion towards ligands. The importance of the SO state was noted already for the breaking of the C-H bond in the previous section, where it was concluded that also a low lying Sl state is necessary for a low activation barrier.
The difference between the reaction energies for these reactions increase to the right in the periodic table (see Figure /). This trend is again best explained by the important role of the electronic repulsion effect between the metal electrons and the electrons on the ligands. Methyl has more electrons than hydrogen and this repulsion is therefore larger for methyl and larger to the right in the periodic table, which leads to an increased difference between the reaction energies of H2 and CH 4 to the right.