Substituent effect on structure and surface activity of N-methylpyridinium salts studied by FT-IR, FT-RS, SERS and DFT calculations
Article first published online: 2 OCT 2012
Copyright © 2012 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 44, Issue 1, pages 155–165, January 2013
How to Cite
Marzec, K. M., Jaworska, A., Malek, K., Kaczor, A. and Baranska, M. (2013), Substituent effect on structure and surface activity of N-methylpyridinium salts studied by FT-IR, FT-RS, SERS and DFT calculations. J. Raman Spectrosc., 44: 155–165. doi: 10.1002/jrs.4152
- Issue published online: 9 JAN 2013
- Article first published online: 2 OCT 2012
- Manuscript Accepted: 15 JUN 2012
- Manuscript Revised: 30 MAY 2012
- Manuscript Received: 25 APR 2012
Supporting information may be found in the online version of this article.
|jrs_4152_Supporting_Information.doc||Word document||6159K||Table S1, presenting the structural parameters of of 1-MP+, 1,2-DMP+, 1,3-DMP + and 1,4-DMP + calculated at the DFT(B3LYP)/6-311++G(d,p) level of theory; Tables S2, S4, S6 and S8, presenting the definition of internal coordinates used in the normal coordinate analysis calculations for 1-MP+, 1,2-DMP+, 1,3-DMP + and 1,4-DMP+, respectively; Tables S3, S5, S7 and S9, presenting the experimental wavenumbers and intensities (qualitative) of the infrared and Raman spectra for 1-MP, 1,2-DMP, 1,3-DMP and 1,4-DMP, respectively, as well as the calculated infrared and Raman spectra for the cations relevant of each molecule and potential energy distributions resulting from the normal coordinate analysis calculations; Figure S1, presenting the optimized molecular structures [B3LYP/6-311++G(d,p)] of A: the cation 1-MP+, B: the cation 1,4-DMP+, C: the cation 1,2-DMP + and D: the cation 1,3-DMP+. The colours of atoms represent the ATP atomic charge distribution in the range of −0.854 (red) to 0.854 (green), while the blue arrows show the centre of electronic charge vector.|
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