Conformational analysis of N-benzylformamide

The potential energy surfaces (PES's) at different levels of ah initio elec tronic structure theory with correlation effects included are reported for rotation about the N(amide)-C(sp(3)) and C(sp(3))-C(aryl) bonds in N-benzyl formamide. Fully optimized geometries are in good agreement with crystal st ructure data and PES's are consistent with the experimental dihedral angle distributions. The results are used to assign MM3 force field parameters to allow calculation on N-benzyl substituted amides, (C) 2001 Elsevier Scienc e B.V. All rights reserved.