First principle computational study on the full conformational space of L-proline diamides

Michelle Sahai, TAK Kehoe, JCP Koo, DH Setiadi, GA Chass, B Viskolcz, B Penke, EF Pai, IG Csizmadia

Research output: Contribution to journalArticle

Abstract

Ab initio molecular orbital computations were carried out at three levels of theory: RHF/3-21G, RHF/631G(d), and WLYP/6-31G(d), on four model systems of the amino acid proline, HCO-Pro-NH2 [I], HCOPro-NH-Me [II], MeCO-Pro-NH2 [III], and MeCO-Pro-NH-Me [IV
Original languageEnglish
Pages (from-to)2660-2679
JournalJOURNAL OF PHYSICAL CHEMISTRY A
Volume109
Issue number11
DOIs
Publication statusPublished - 2005
Externally publishedYes

Cite this

Sahai, M., Kehoe, TAK., Koo, JCP., Setiadi, DH., Chass, GA., Viskolcz, B., Penke, B., Pai, EF., & Csizmadia, IG. (2005). First principle computational study on the full conformational space of L-proline diamides. JOURNAL OF PHYSICAL CHEMISTRY A, 109(11), 2660-2679. https://doi.org/10.1021/jp040594i