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Raman spectra of 1,2,4-triazole-3-carboxylate solution
周晓国
Author NameAffiliationE-mail
周晓国 中国科技大学化学物理系合肥微尺度物质科学国家实验室 xzhou@ustc.edu.cn 
Abstract:
The 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 (DFT) calculations were performed using MN15 function 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, when 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 comparing to the calculated spectra, which might be contributed by the hydrogen-bonding dimers of TC-.
Key words:  1,2,4-triazole-3-carboxylate, Raman spectra, density functional theory (DFT), deprotonation
FundProject:
Raman spectra of 1,2,4-triazole-3-carboxylate solution
周晓国
摘要:
The 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 (DFT) calculations were performed using MN15 function 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, when 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 comparing to the calculated spectra, which might be contributed by the hydrogen-bonding dimers of TC-.
关键词:  1,2,4-triazole-3-carboxylate, Raman spectra, density functional theory (DFT), deprotonation
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