Quantum chemical study of complexation effects of monomethyl mercury cation with inorganic ligands (Cl, Br, I, Ho, Hs, HSe) in aqueous medium

Shagun VA; Shevchenko SG; Smirnov VI; Frolov YL

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Quantum chemical study of complexation effects of monomethyl mercury cation with inorganic ligands (Cl, Br, I, Ho, Hs, HSe) in aqueous medium

机译：水介质中单甲基汞阳离子与无机配体（Cl，Br，I，Ho，Hs，HSe）的络合作用的量子化学研究

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Potential interaction surface of polyhydrated monomethyl mercury cation with inorganic ligands (X = Cl, Br, I, HO, HS, HSe) has been studied by quantum chemical methods. Thermodynamic and kinetic parameters of complexation processes were determined. A relative stability of polyhydrated complexes (Me-Hg - X) to the dissociation of coordination bond Hg - X was found to increase in the series: HO I < Br < HS < HSe < Cl.

机译：通过量子化学方法研究了多元水合一甲基汞阳离子与无机配体（X = Cl，Br，I，HO，HS，HSe）的潜在相互作用表面。确定了络合过程的热力学和动力学参数。发现多元水合物（Me-Hg-X）对配位键Hg-X的解离的相对稳定性在以下序列中增加：HO I

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《Journal of structural chemistry》 |2005年第2期|共7页
作者
Shagun VA; Shevchenko SG; Smirnov VI; Frolov YL;
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正文语种 eng
中图分类结构化学;
关键词
quantum chemical computation; monomethyl mercury; complexation; hydration; GROUND-STATES; METHYLMERCURY; MOLECULES;

机译：量子化学计算一甲基汞络合水化基态甲基汞分子;

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1. Quantum chemical study of complexation effects of monomethyl mercury cation with inorganic ligands (Cl, Br, I, Ho, Hs, HSe) in aqueous medium [J] . Shagun VA, Shevchenko SG, Smirnov VI, Journal of structural chemistry . 2005,第2期

机译：水介质中单甲基汞阳离子与无机配体（Cl，Br，I，Ho，Hs，HSe）的络合作用的量子化学研究
2. A quantum chemical study of the interaction of monomethyl mercury cation with G, H, S, and Y amino acids [J] . Shagun V.A., Smirnov V.I., Shagun L.G. Journal of structural chemistry . 2010,第6期

机译：单甲基汞阳离子与G，H，S和Y氨基酸相互作用的量子化学研究
3. Exploring the Reactivity Trends in the E2 and S_N2 Reactions of X~- + CH3CH2CI (X = F, Cl, Br, HO, HS, HSe,NH2 PH2, AsH2, CH3, SiH3, and GeH3) [J] . Xiao-Peng Wu, Xiao-Ming Sun, Xi-Guang Wei Journal of chemical theory and computation: JCTC . 2009,第6期

机译：探索X〜-+ CH3CH2Cl（X = F，Cl，Br，HO，HS，HSe，NH2 PH2，AsH2，CH3，SiH3和GeH3）的E2和S_N2反应的反应性趋势
4. Comparative spectroscopic studies of Ho: KPb_2Cl_5, Ho: KPb_2Br_5, and Ho: YAG for 2 μm laser cooling applications [C] . Ei E. Brown, Uwe Hoemmerich, Eric Kumi-Barimah, Laser refrigeration of solids VIII . 2015

机译：Ho：KPb_2Cl_5，Ho：KPb_2Br_5和Ho：YAG在2μm激光冷却应用中的比较光谱研究
5. I. THE ELECTROCHEMISTRY OF NITRIC OXIDE AND A NITROUS ACID AT A MERCURY ELECTRODE IN AQUEOUS SOLUTIONS. II. ELECTROCHEMISTRY AND HYDROLYSIS KINETICS OF THE 2,2'-BIPYRIDINE COMPLEXES OF IRON(III) AND IRON(II); ELECTROCHEMICAL KINETIC PARAMETERS FOR SEVERAL IRON COMPLEXES. III. PROTON NUCLEAR MAGNETIC RESONANCE STUDIES OF URANIUM(IV)-ETHYLENE DIAMINETETRAACETIC ACID COMPLEXES IN AQUEOUS (DEUTERIUM-OXIDE) SOLUTIONS. [D] . EHMAN, DEWAYNE LEE. 1969

机译：I.水溶液中汞电极上一氧化二氮和亚硝酸的电化学二。铁（III）和铁（II）的2,2'-联吡啶络合物的电化学和水解动力学；多种铁络合物的电化学动力学参数。三，铀（IV）-水溶液（氧化氘）中铀（IV）-乙撑双氨基乙酸复合物的质子核磁共振研究
6. A comparative study of the coordination behavior of cyclo-P5 and cyclo-As5 ligand complexes towards the trinuclear Lewis acid complex (perfluoro-ortho-phenylene)mercury [O] . Martin Fleischmann, James S. Jones, François P. Gabbaï, 2015

机译：环-P5和环-As5配体配合物对三核路易斯酸配合物（全氟-邻苯撑）汞配位行为的比较研究
7. Hygienic Chemical Studies on Mercury. IV. Methylation of Inorganic Mercury in Activated Sludge, Sewage, Urine and Feces Aqueous Extract [O] . KATSUHIKO TANAKA, KATSUHISA FUKAYA, SYOZO FUKUI, 1976

机译：汞的卫生化学研究。 IV。活性污泥，污水，尿液和粪便含水提取物中无机汞的甲基化
8. Kinetic Studies of Complexation of Divalent Strontium, Barium, Lead, and Mercury Cations by Aqueous 15-Crown-5 and 18-Crown-6. [R] . Rodriguez, L. J., Liesegang, G. W., Farrow, M. M., 1977

机译：15-冠-5和18-冠-6水溶液对二价锶，钡，铅和汞阳离子络合的动力学研究。

Quantum chemical study of complexation effects of monomethyl mercury cation with inorganic ligands (Cl, Br, I, Ho, Hs, HSe) in aqueous medium

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