A theoretical study of the vibrational spectra of imidazole and its different forms
1992; Elsevier BV; Volume: 274; Linguagem: Inglês
10.1016/0022-2860(92)80161-a
ISSN1872-8014
AutoresJoanna Sadlej, Andrzej Jaworski, Karol Mia̧skiewicz,
Tópico(s)Electrochemical Analysis and Applications
ResumoThe equilibrium geometry, vibrational frequencies, and infrared and Raman intensities for imidazole, the protonated imidazole cation, the deprotonated imidazole anion and the imidazole ylide have been calculated at the SCF 4-21 G level. Infrared spectra predicted at this level of calculation reproduce the experimental spectra and enable the interpretation of the SERS spectra of imidazole adsorbed on a silver electrode to be confirmed in terms of the cationic, anionic and ylide forms of imidazole.
Referência(s)