Abstract
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.
Original language | English (US) |
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Pages (from-to) | 10662-10676 |
Number of pages | 15 |
Journal | Journal of physical chemistry |
Volume | 95 |
Issue number | 26 |
DOIs | |
State | Published - 1991 |
All Science Journal Classification (ASJC) codes
- General Engineering
- Physical and Theoretical Chemistry