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Theoretical study of synergistic effects between anion-pi and metal-Lp interactions

机译：阴离子-π与金属-Lp相互作用协同效应的理论研究

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摘要

This study investigates the interplay between the anion-pi and coinage-metal-Lp interactions in complexes involving three hetero-aromatic compounds of pyrazine, 1,4-dicyanobenzene and 1,4-benzoquinone. The physical nature of both the interactions has been unveiled by means of the molecular electrostatic potential and energy decomposition. Interesting cooperativity effects are observed when the anion-pi and coinage-metal-Lp interactions coexist in the same multicomponent. These effects have been theoretically studied in terms of energetic and geometric features of the complexes as well as the charge transfer and orbital interactions. Weaker anion-pi interaction shows a greater enhancement in the presence of stronger metal-Lp interaction. In addition, experimental evidence for a combination of the two interactions was obtained from the Cambridge Structural Database.
机译：这项研究调查了涉及吡嗪，1,4-二氰基苯和1,4-苯醌的三种杂芳族化合物的配合物中阴离子-pi和造币-金属-Lp相互作用之间的相互作用。两种相互作用的物理性质已经通过分子静电势和能量分解得以揭示。当阴离子-pi和造币-金属-Lp相互作用共存于同一多组分中时，会观察到有趣的协同作用。从理论上研究了这些效应，包括配合物的能量和几何特征以及电荷转移和轨道相互作用。在较强的金属-Lp相互作用下，较弱的阴离子-pi相互作用显示出更大的增强作用。另外，从剑桥结构数据库获得了两种相互作用结合的实验证据。

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