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

Michelle A. Sahai, Milán Szöri, B. Viskolcz, Emil F. Pai, I. Csizmadia

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 differences have been observed for the transition state interconnecting the cis and trans isomers.

Original languageEnglish
Pages (from-to)8384-8389
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number34
DOIs
Publication statusPublished - Aug 30 2007

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Isomerization
Isomers
isomerization
peptides
infrared spectra
isomers
Infrared radiation
vibration
Peptides

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Transition state infrared spectra for the Trans→Cis isomerization of a simple peptide model. / Sahai, Michelle A.; Szöri, Milán; Viskolcz, B.; Pai, Emil F.; Csizmadia, I.

In: Journal of Physical Chemistry A, Vol. 111, No. 34, 30.08.2007, p. 8384-8389.

Research output: Contribution to journalArticle

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