This paper applies sensitivity methodology to molecular mechanics calculations of amides. Internal coordinate and rotational barrier height parametric sensitivities are calculated. Special emphasis is given to the C-N center (C-N bond, C-N torsion angles, and nitrogen out-of-plane angles) through these sensitivities. The nonbonded interaction of the acetyl group with the nitrogen substituents is substantial, affecting the sensitivity of the C-N center and the planarity of the amide. The C-N center internal coordinates clearly respond to decreased or increased nonbonded interactions.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry