Journal of Spectroscopy

Journal of Spectroscopy / 2010 / Article

Open Access

Volume 24 |Article ID 574024 | 11 pages |

The effect of alkali metal ions on the electronic structure of p-anisic acid 1


FT-IR (in solid state and solution), FT-Raman, UV and 1H, 13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesium p-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and K p-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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