The microwave spectrum of indazole and its ND isotopomer has been investigated at 70°C. The tautomer with the NH group closer to the phenyl ring is found to be the more stable both by the analysis of the rotational spectrum and ab initio calculations. The second tautomer is calculated at HF/4-21G level of theory to be 2800 cm-1 higher in energy. Information on the dipole moment and the low energy vibrational excited states has also been obtained. © 1992.
Velino B., Cane' E., Trombetti A., Corbelli G., Zerbetto F., Caminati W. (1992). Microwave spectrum and ab initio calculations of indazole. JOURNAL OF MOLECULAR SPECTROSCOPY, 155(1), 1-10 [10.1016/0022-2852(92)90543-W].
Microwave spectrum and ab initio calculations of indazole
Velino B.Primo
;Cane' E.Secondo
;Trombetti A.;Zerbetto F.;Caminati W.
Ultimo
1992
Abstract
The microwave spectrum of indazole and its ND isotopomer has been investigated at 70°C. The tautomer with the NH group closer to the phenyl ring is found to be the more stable both by the analysis of the rotational spectrum and ab initio calculations. The second tautomer is calculated at HF/4-21G level of theory to be 2800 cm-1 higher in energy. Information on the dipole moment and the low energy vibrational excited states has also been obtained. © 1992.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
