Raman, infrared, SERS and theoretical study of 3-(1-phenylpropan-2-ylamino) propanenitrile, fenproporex
Version of Record online: 23 FEB 2011
Copyright © 2011 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 42, Issue 7, pages 1497–1504, July 2011
How to Cite
Fleming, G. D., Célis, F., Campos-Vallette, M., Aliaga, A. E., Escobar, M. and Koch, R. (2011), Raman, infrared, SERS and theoretical study of 3-(1-phenylpropan-2-ylamino) propanenitrile, fenproporex. J. Raman Spectrosc., 42: 1497–1504. doi: 10.1002/jrs.2882
- Issue online: 6 JUL 2011
- Version of Record online: 23 FEB 2011
- Manuscript Accepted: 4 DEC 2010
- Manuscript Received: 3 AUG 2010
- DFT calculations
Infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of 3-(1-phenylpropan-2-ylamino)propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for optimizations of ground state geometries and simulation of Raman and SERS vibrational spectra of this molecule. Bands of the vibrational spectra were assigned in detail. The comparison of SERS spectra obtained by using colloidal silver and gold nanoparticles with the corresponding Raman spectrum reveals enhancement and shifts in bands, suggesting a possible partial charge-transfer mechanism in the SERS effect. Information about the orientation of fenproporex on the nanometer-sized metal structures is also obtained. Copyright © 2011 John Wiley & Sons, Ltd.