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The effect of alkali metal ions on the electronic structure ofp-anisic acid1
Author(s) -
Monika Kalinowska,
Renata Świsłocka,
E. Regulska,
W. Lewandowski
Publication year - 2010
Publication title -
spectroscopy an international journal
Language(s) - English
Resource type - Journals
eISSN - 1875-922X
pISSN - 0712-4813
DOI - 10.1155/2010/574024
Subject(s) - rubidium , alkali metal , chemistry , caesium , potassium , lithium (medication) , ion , sodium , metal , inorganic chemistry , raman spectroscopy , analytical chemistry (journal) , organic chemistry , medicine , physics , optics , endocrinology
FT-IR (in solid state and solution), FT-Raman, UV and 1 H, 13 C 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.

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