Amalgamating at the molecular level. A study of the strong closed-shell Au(Ⅰ)•••Hg(Ⅱ) interaction

Jose M. Lopez-de-Luzuriaga; Miguel Monge; M. Elena Olmos; David Pascual; Tania Lasanta

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Amalgamating at the molecular level. A study of the strong closed-shell Au(Ⅰ)•••Hg(Ⅱ) interaction

机译：在分子水平上合并。强闭合壳Au（Ⅰ）••Hg（Ⅱ）相互作用的研究

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Complex {[Hg(C_6F_5)_2][Au(C_6F_5)(PMe_3)]_2}_n 2 displays unsupported Au(Ⅰ)- • Hg(Ⅱ) and Au(Ⅰ)•••Au(Ⅰ) interactions. Its crystal structure displays a polymeric -(Au-Hg-Au-Au-Hg-Au)_n-disposition. Ab initio calculations show very strong Au(Ⅰ)- • Hg(Ⅱ) and Au(Ⅰ)- • Au(Ⅰ) closed-shell interactions of —73.3 kJ mol~-1 and -57.0 kJ mol~-1, respectively, which have a dispersive (van der Waals) nature and are strengthened by large relativistic effects ( > 20%).

机译：复杂的{[Hg（C_6F_5）_2] [Au（C_6F_5）（PMe_3）] _ 2} _n 2显示不支持的Au（Ⅰ）-•Hg（Ⅱ）和Au（Ⅰ）•••Au（Ⅰ）相互作用。其晶体结构显示出聚合的-（Au-Hg-Au-Au-Hg-Au）_n沉积。从头算计算得出非常强的Au（Ⅰ）-•Hg（Ⅱ）和Au（Ⅰ）-•Au（Ⅰ）闭壳相互作用分别为–73.3 kJ mol〜-1和-57.0 kJ mol〜-1，具有分散（范德华）性质，并通过较大的相对论效应（> 20％）得到增强。

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《Chemical Communications》 |2011年第24期|p.6795-6797|共3页
作者
Jose M. Lopez-de-Luzuriaga; Miguel Monge; M. Elena Olmos; David Pascual; Tania Lasanta;
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Departamento de Quimica, Universidad de La Rioja, Grupo de Sintesis Quimica de La Rioja, UA-CSIC, Complejo Cientifico-Tecnologico, 26004-Logrono, Spain;

Departamento de Quimica, Universidad de La Rioja, Grupo de Sintesis Quimica de La Rioja, UA-CSIC, Complejo Cientifico-Tecnologico, 26004-Logrono, Spain;

Departamento de Quimica, Universidad de La Rioja, Grupo de Sintesis Quimica de La Rioja, UA-CSIC, Complejo Cientifico-Tecnologico, 26004-Logrono, Spain;

Departamento de Quimica, Universidad de La Rioja, Grupo de Sintesis Quimica de La Rioja, UA-CSIC, Complejo Cientifico-Tecnologico, 26004-Logrono, Spain;

Departamento de Quimica, Universidad de La Rioja, Grupo de Sintesis Quimica de La Rioja, UA-CSIC, Complejo Cientifico-Tecnologico, 26004-Logrono, Spain;

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入库时间 2022-08-17 13:22:30

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Amalgamating at the molecular level. A study of the strong closed-shell Au(Ⅰ)•••Hg(Ⅱ) interaction

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