The mechanism of the reaction H2CO + LiBH4 → products has been investigated by using SCF calculations in a modified formalism which includes solvent effects. The effects of the solvent are represented by a one-electron operator added to the Fock Hamiltonian of the molecular system. The influence of the solvent on the reaction energy profile, on the geometry of the transition state, intermediate species, reagents and products is brought out by comparing the results with similar ones referring to the same reaction in vacuo (J. Mol. Struct., Theochem, 87 (1982) 181). Attention is paid to alternative mechanisms involving ionic dissociation of the reactant.
The mechanism of carbonyl reduction by LiBH_4 : an ab initio investigation with inclusion of solvent effects
CIMIRAGLIA, Renzo;
1983
Abstract
The mechanism of the reaction H2CO + LiBH4 → products has been investigated by using SCF calculations in a modified formalism which includes solvent effects. The effects of the solvent are represented by a one-electron operator added to the Fock Hamiltonian of the molecular system. The influence of the solvent on the reaction energy profile, on the geometry of the transition state, intermediate species, reagents and products is brought out by comparing the results with similar ones referring to the same reaction in vacuo (J. Mol. Struct., Theochem, 87 (1982) 181). Attention is paid to alternative mechanisms involving ionic dissociation of the reactant.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
