The potential energy surfaces at different levels of ab initio electronic structure theory with correlation effects included are reported for rotation about the N(amide)-C(sp3) and C(sp3)-C(aryl) bonds in N-benzylformamide. Fully optimized geometries are in good agreement with crystal structure data and potential energy surfaces 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.
Revised: May 17, 2001 |
Published: May 31, 2001
Citation
Vargas-Fosada R.V., J. Garza-Olguin, D.A. Dixon, and B.P. Hay. 2001.Conformation Analysis of N-Benzylformamide.Journal of Molecular Structure - Theochem 541.PNNL-SA-33614.