Supramolecular assembly of diplatinum species through weak Pt~(II)···Pt~(II) intermolecular interactions: A combined experimental and computational study

Pérez Paz A.; Espinosa Leal L.A.; Azani M.-R.; Guijarro A.; Sanz Miguel P.J.; Givaja G.; Castillo O.; Mas-Ballesté R.; Zamora F.; Rubio A.

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Supramolecular assembly of diplatinum species through weak Pt~(II)···Pt~(II) intermolecular interactions: A combined experimental and computational study

机译：通过弱的Pt〜（II）···Pt〜（II）分子间相互作用实现双铂物种的超分子组装：结合实验和计算研究

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The present study elucidates the factors that govern the spontaneous self-assembly of a family of dimetal [Pt_2L_4] (L=dithiocarboxylato ligand) complexes. Experimental data show that variables such as temperature, concentration, solvent and the nature of the ligand L have a critical effect on the reversible self-assembly of supramolecular [Pt_2L_4]_n entities. In solution, new UV/Vis spectroscopic features emerge at low temperatures and/or high concentrations, which are attributed to the formation of oligomeric [Pt_2L_4]_n species. The description of intermolecular Pt···Pt interactions, the main driving force for the association, was addressed from a computational perspective. The contributions from intermolecular Pt···S and S···S interactions to these supramolecular assemblies were found to be repulsive. Experimental UV/Vis data have been interpreted by means of computational spectroscopy.

机译：本研究阐明了控制双金属[Pt_2L_4]（L =二硫代羧基配体）复合物家族自发自组装的因素。实验数据表明，诸如温度，浓度，溶剂和配体L的性质等变量对超分子[Pt_2L_4] _n实体的可逆自组装起关键作用。在溶液中，在低温和/或高浓度下出现了新的UV / Vis光谱特征，这归因于低聚[Pt_2L_4] _n物种的形成。从计算的角度对分子间Pt···Pt相互作用（该关联的主要驱动力）进行了描述。发现分子间Pt···S和S···S相互作用对这些超分子组装的贡献是排斥的。实验性UV / Vis数据已通过计算光谱学进行了解释。

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《Chemistry: A European journal》 |2012年第43期|共13页
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Pérez Paz A.; Espinosa Leal L.A.; Azani M.-R.; Guijarro A.; Sanz Miguel P.J.; Givaja G.; Castillo O.; Mas-Ballesté R.; Zamora F.; Rubio A.;
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computational chemistry; density functional calculations; metal-metal interactions; platinum; supramolecular chemistry;

机译：计算化学;密度泛函计算;金属-金属相互作用;铂;超分子化学;

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Supramolecular assembly of diplatinum species through weak Pt~(II)···Pt~(II) intermolecular interactions: A combined experimental and computational study

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