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Raman Spectra of 1,2,4-Triazole-3-carboxylate Solution
Xue-fei Chen,Wei Fan,Xiao-guo Zhou*,Shi-lin Liu
Author NameAffiliationE-mail
Xue-fei Chen Hefei National Laboratory for Physical Sciences at the Microscale, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Wei Fan Hefei National Laboratory for Physical Sciences at the Microscale, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Xiao-guo Zhou* Hefei National Laboratory for Physical Sciences at the Microscale, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China xzhou@ustc.edu.cn 
Shi-lin Liu Hefei National Laboratory for Physical Sciences at the Microscale, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Abstract:
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-.
Key words:  1,2,4-Triazole-3-carboxylate, Raman spectrum, Density functional theory, Deprotonation
FundProject:
1,2,4-三唑-3-羧酸溶液的拉曼光谱研究
陈雪霏,范 伟,周晓国*,刘世林
摘要:
本文实验测量了1,2,4-三唑-3-羧酸根(TC-阴离子)及其环去质子化衍生物(dp-TC2-二价阴离子)在水溶液中的拉曼光谱,并采用MN15泛函和PCM溶剂模型计算了其几何结构、振动频率和拉曼强度. 基于计算光谱和氘化位移的测量,对dp-TC2-的拉曼光谱做了清楚的光谱标识. 本文还系统研究了TC-阴离子的各种质子互变异构体,发现2H互变异构体比其他互变异构体更稳定,并且TC-溶液的实验拉曼光谱与单体2H互变异构体的计算光谱也基本一致. 与计算光谱相比,实验观测到的谱带分裂可能来自于TC-的氢键结合二聚体的影响.
关键词:  1,2,4-三唑-3-羧酸,拉曼光谱,密度泛函理论,去质子化
DOI:10.1063/1674-0068/cjcp1903060
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