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引用本文格式: He Qin,Wang Lei,Shu Shi-Li. Density Functional Theory study for the Coordination Behavior between 3-Amino-5-mercapto-1,2,4-triazole and Hg(Ⅱ) [J]. J. At. Mol. Phys., 2019, 36: 421 (in Chinese) [和芹,王磊,舒世立. 3-氨基-5-巯基-1,2,4-三唑与Hg(Ⅱ)配位作用的密度泛函理论研究 [J]. 原子与分子物理学报, 2019, 36: 421]
 
3-氨基-5-巯基-1,2,4-三唑与Hg(Ⅱ)配位作用的密度泛函理论研究
Density Functional Theory study for the Coordination Behavior between 3-Amino-5-mercapto-1,2,4-triazole and Hg(Ⅱ)
摘要点击 94  全文点击 24  投稿时间:2018-07-01  修订日期:2018-07-31
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DOI编号   
中文关键词   3-氨基-5-巯基-1,2,4-三唑 Hg(Ⅱ) B3LYP 化学势 NBO
英文关键词   3-Amino-5-mercapto-1,2,4-triazole Hg(Ⅱ) B3LYP chemical potential NBO
基金项目   
作者单位E-mail
和芹 河北省唐山师范学院 heqin0591@126.com 
王磊 河北省唐山师范学院 wanglei@126.com 
舒世立 河北省唐山师范学院  
中文摘要
    采用密度泛函理论B3LYP方法研究3-氨基-5-巯基-1,2,4-三唑与Hg(Ⅱ)配位作用特点。计算结果显示,中性配体L的N位点与巯基S位点配位能力近似;而阴离子配体ad-L对Hg(Ⅱ)的配位能力显著增强,稳定化能分别提高约951.0、960.1 kJ/mol;但阳离子配体p-L配位稳定化能为正。进一步应用DFT化学势和自然键轨道NBO分析阴离子配体对Hg(Ⅱ)间存在较强配位作用原因。
英文摘要
    The coordination between 3-amino-5-mercapto-1,2,4-triazole and Hg(Ⅱ) was theoretical studied using density functional theory ( DFT ) B3LYP method. The results showed that significantly stronger coordination ability has been found with the ad-L ligand in comparison to the L ligand, with apparently higher stabilization energy of about 951.0、960.1 kJ/mol, respectively. While negative interaction energy and stabilization energy have been found for the complex with protonation of amino group. Additional analysis was carried out with DFT chemical potential and natural bond orbital NBO for the high reactive ability of ad-L ligand.

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