Vibronic spectroscopy of simple peptides: resonance Raman studies of solvation effects

Bruce S. Hudson

doi:10.1117/12.219564

15 September 1995 Vibronic spectroscopy of simple peptides: resonance Raman studies of solvation effects

Bruce S. Hudson

Proceedings Volume 2524, National Science Foundation (NSF) Forum on Optical Science and Engineering; (1995) https://doi.org/10.1117/12.219564
Event: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, 1995, San Diego, CA, United States

Abstract

The resonance Raman spectrum of the simple peptide N-methylacetamide (NMA) is very different in the vapor phase than when dissolved in aqueous solution. The major difference is that the amide I mode, primarily involving C equals O stretching, is very strong in the vapor phase spectrum but this mode is essentially nonexistent in the aqueous solution spectrum. Since resonance Raman scattering for compounds of this type reflects the geometry change associated with electronic excitation, this spectral difference suggests that there is a large effect of solvation on the geometry of the excited electronic state. The present work describes the developemnt of quantatitive ab initio quantum chemical procedures for calculating resonance Raman spectra with application to NMA both isolated and in solution. A simple cluster model involving hydrogen bonding of water molecules to NMA provides the major effect of aqueous solvation on resonance Raman spectra.

Citation Download Citation

Bruce S. Hudson "Vibronic spectroscopy of simple peptides: resonance Raman studies of solvation effects", Proc. SPIE 2524, National Science Foundation (NSF) Forum on Optical Science and Engineering, (15 September 1995); https://doi.org/10.1117/12.219564

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