Study of amide structure through sensitivity analysis

Roberta Susnow, Robert B. Nachbar, Clarence Schutt, Herschel Rabitz

Research output: Contribution to journalArticle

8 Scopus citations

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 languageEnglish (US)
Pages (from-to)10662-10676
Number of pages15
JournalJournal of physical chemistry
Volume95
Issue number26
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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