A method for assigning atom-centred point charges, within the constraints of the Macro Model implementation of the MM2 force field, is described. The method has been applied to obtain charges with sensible magnitudes for the transition structures of boron enolate aldol reactions. The effect of these new charges on the aldol force field model is discussed, and it is concluded that atom-centred point charges do not help in the analysis of this transition slate, and a more flexible system for the treatment of electrostatics is essential.
DEVELOPING A FORCE-FIELD FOR THE TRANSITION-STATE OF THE ALDOL REACTION OF ENOLBORINATES - EVALUATION OF THE USE OF FIXED-POINT CHARGES / A. BERNARDI, A. CASSINARI, A. COMOTTI, M. GARDNER, C.M.A. GENNARI, J. GOODMAN, I. PATERSON. - In: TETRAHEDRON. - ISSN 0040-4020. - 48:20(1992), pp. 4183-4192.
DEVELOPING A FORCE-FIELD FOR THE TRANSITION-STATE OF THE ALDOL REACTION OF ENOLBORINATES - EVALUATION OF THE USE OF FIXED-POINT CHARGES
A. BERNARDIPrimo
;C.M.A. GENNARI;
1992
Abstract
A method for assigning atom-centred point charges, within the constraints of the Macro Model implementation of the MM2 force field, is described. The method has been applied to obtain charges with sensible magnitudes for the transition structures of boron enolate aldol reactions. The effect of these new charges on the aldol force field model is discussed, and it is concluded that atom-centred point charges do not help in the analysis of this transition slate, and a more flexible system for the treatment of electrostatics is essential.
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