MC SCF computations on the nucleophilic addition of OH- to ethene and formaldehyde are presented. The active orbital space in the MC SCF computation is chosen in such a way that the OH lone pair can be represented by two different spatial orbitals so that the two lone-pair electrons can either be spin coupled together as a conventional lone pair, or one of the lone-pair electrons can be spin coupled to one of the π orbitals of the double bond. This removes the implicit constraint (present in an SCF computation) that the reaction must involve a heterolytic charge transfer. The energetics and geometries at the MC SCF level are quite different from SCF theory. © 1988.
Bernardi, F., Olivucci, M., Poggi, G., Robb, M.A., Tonachini, G. (1988). An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde. CHEMICAL PHYSICS LETTERS, 144(2), 141-144 [10.1016/0009-2614(88)87105-7].
An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde
Olivucci, M.;
1988-01-01
Abstract
MC SCF computations on the nucleophilic addition of OH- to ethene and formaldehyde are presented. The active orbital space in the MC SCF computation is chosen in such a way that the OH lone pair can be represented by two different spatial orbitals so that the two lone-pair electrons can either be spin coupled together as a conventional lone pair, or one of the lone-pair electrons can be spin coupled to one of the π orbitals of the double bond. This removes the implicit constraint (present in an SCF computation) that the reaction must involve a heterolytic charge transfer. The energetics and geometries at the MC SCF level are quite different from SCF theory. © 1988.
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https://hdl.handle.net/11365/32190
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