The saddle point of the nucleophilic substitution reaction Cl− + CH3Cl: results of large-scale coupled cluster calculations |
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Authors: | Peter Botschwina |
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Affiliation: | Institut für Physikalische Chemie, Universit?t G?ttingen, Tammannstrasse 6, D-37077 G?ttingen, Germany, DE
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Abstract: | On the basis of large-scale coupled cluster calculations including connectedz triple substitutions in a perturbative way, the geometrical parameters of the D 3 h saddle point of the Walden inversion reaction Cl− + CH3Cl′→ ClCH3 + Cl′− are predicted to be R s (C—Cl) = 2.301 ? and r s (C—H) = 1.069 ?. The barrier height with respect to the reactants is recommended to be 11.5 ± 1.0 kJ mol−1. Connected triple substitutions lower the barrier height by almost a factor of 2, but have very little influence on the geometric structure of the saddle point. Received: 26 June 1998 / Accepted: 15 July 1998 / Published online: 28 September 1998 |
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Keywords: | : SN2 nucleophilic substitution reactions Coupled cluster calculations |
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