Journal of Physical Chemistry A, Vol.111, No.34, 8384-8389, 2007
Transition state infrared spectra for the Trans -> Cis isomerization of a simple peptide model
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.