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Supporting information may be found in the online version of this article.

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jrs_4152_Supporting_Information.docWord document6159KTable 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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