LAUSR

Raman spectra of 1,2,4-triazole-3-carboxylate (TC− anion) and its ring-deprotonated derivative (dpTC2− dianion) in aqueous solutions were measured respectively. The density functional theory calculations were performed using MN15 functional and PCM solvent model to investigate their structures, as well as the vibrational frequencies and Raman intensities. With the aid of the calculated spectra, all the observed Raman bands of dpTC2− were clearly assigned, with taking into account the deuteration shifts. Moreover, various protonic tautomers of TC− anion were compared in the present theoretical calculations, and 2H-tautomer was found more stable. The experimental Raman spectrum of TC− solution was roughly consistent with the calculated spectrum of the monomeric 2H-tautomer of TC−, but some splits existed for a few bands when compared to the calculated spectra, which might be contributed by the hydrogen-bonding dimers of TC−.Raman spectra of 1,2,4-triazole-3-carboxylate (TC− anion) and its ring-deprotonated derivative (dpTC2− dianion) in aqueous solutions were measured respectively. The density functional theory calculations were performed using MN15 functional and PCM solvent model to investigate their structures, as well as the vibrational frequencies and Raman intensities. With the aid of the calculated spectra, all the observed Raman bands of dpTC2− were clearly assigned, with taking into account the deuteration shifts. Moreover, various protonic tautomers of TC− anion were compared in the present theoretical calculations, and 2H-tautomer was found more stable. The experimental Raman spectrum of TC− solution was roughly consistent with the calculated spectrum of the monomeric 2H-tautomer of TC−, but some splits existed for a few bands when compared to the calculated spectra, which might be contributed by the hydrogen-bonding dimers of TC−.