弱氢键作用对硫脲水溶液拉曼光谱影响的密度泛函理论计算

引用本文: 苏亚琼, 吴德印, 田中群. 弱氢键作用对硫脲水溶液拉曼光谱影响的密度泛函理论计算[J]. 物理化学学报, 2014, 30(11): 1993-1999. doi: 10.3866/PKU.WHXB201409011 shu

Citation: SU Ya-Qiong, WU De-Yin, TIAN Zhong-Qun. Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution[J]. Acta Physico-Chimica Sinica, 2014, 30(11): 1993-1999. doi: 10.3866/PKU.WHXB201409011 shu

弱氢键作用对硫脲水溶液拉曼光谱影响的密度泛函理论计算

基金项目:
国家自然科学基金(21373172, 21321062)资助项目 (21373172, 21321062)

摘要:

将拉曼光谱和密度泛函理论(DFT)计算结合能够把拉曼谱峰和分子结构及分子间氢键作用之间的变化联系起来, 反映分子周围的结构信息. 本文通过理论计算水分子和硫脲形成复合物的拉曼光谱, 并结合实验报道的拉曼光谱, 探究硫脲基频对分子局域结构的依赖性. 通过轨道分析, 发现水分子的氢键作用可以引起硫脲的前线轨道对易, 这将影响到硫脲的拉曼光谱性质. 最后计算也表明在中性水溶液中由于大的正Gibbs 自由能变, 硫脲不易发生异构转变.

关键词:

English

Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

1.
State Key Laboratory for Physical Chemistry of Solid Surfaces, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiaman 361005, Fujian Province, P. R. China
Received Date: 14 May 2014
Available Online: 30 October 2014
Fund Project:
国家自然科学基金(21373172, 21321062)资助项目

Abstract:

Raman spectroscopy combined with density functional theory (DFT) calculations provides information at the molecular level to understand weak intermolecular interactions relevant to molecular structures. In this work, the influence of the fundamental properties of thiourea on the Raman spectra of thioureawater complexes was investigated using DFT calculations. The results showed that hydrogen bond interactions can change the order of the frontier orbitals and directly influence the Raman spectra of thiourea. In addition, the keto-enol tautomerization of thiourea cannot occur in neutral aqueous solution because of the large positive Gibbs free energy change.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

弱氢键作用对硫脲水溶液拉曼光谱影响的密度泛函理论计算

English

Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

弱氢键作用对硫脲水溶液拉曼光谱影响的密度泛函理论计算

English

Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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