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Correlated ab initio geometry and vibrational spectra of imidazole and its different forms
Author(s) -
Sadlej Joanna,
Edwards W. Daniel
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440836
Subject(s) - imidazole , chemistry , deprotonation , protonation , cationic polymerization , ab initio , computational chemistry , ab initio quantum chemistry methods , spectral line , basis set , density functional theory , ion , stereochemistry , molecule , organic chemistry , physics , quantum mechanics
The equilibrium geometry, rotational constants, and vibrational frequencies for neutral imidazole, the protonated imidazole cation, the deprotonated imidazole anion, imidazole ylide and the imidazole‐Li + complex have been calculated at the second‐order MP level with the 6‐31G* basis set. The ylide form of imidazole is found to be 32.5 kcal/mot less stable than the neutral form. Infrared spectra predicted at this level of theory reproduce the experimental spectra sufficiently accurately to enable a reliable assignment for cationic, anionic, and ylide forms and to confirm the interpretation of the SERS spectra of imidazole adsorbed on a silver electrode. © 1992 John Wiley & Sons, Inc.
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