Transition state infrared spectra for the Trans -> Cis isomerization of a simple peptide model

Michelle Sahai, Milan Szori, Bela Viskolcz, Emil F. Pai, Imre G. Csizmadia

Research output: Contribution to journalArticle

Abstract

Trans -> cis isomerization of N-methylacetylamide (MeCO-NHMe) has been studied at the G3MP2B3 level of theory and the vibration spectrum has been calculated as a function of the torsional mode of motion along the peptide bond. Noticeable spectral differen
Original languageEnglish
Pages (from-to)8384-8389
JournalJOURNAL OF PHYSICAL CHEMISTRY A
Volume111
Issue number34
DOIs
Publication statusPublished - 2007
Externally publishedYes

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