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Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study

机译：金属，配体和溶剂对过渡金属化合物超分子聚合的影响：理论研究

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The nature of intermolecular interactions governing supramolecular polymerizations is very important to control their cooperativity. In order to address this problem, supramolecular columns made of Pt(II) and Pd(II) complexes of oligo(phenyleneethynylene)-based pyridine (OPE) and tetrazolyl-pyridine ligands (TEP) were investigated through the dispersion-corrected PM6 method. Aromatic, CH-π, M-Cl and metallophilic interactions helped stabilize the supramolecules studied, and their geometries and associated cooperativities were in excellent agreement with experimental data. The OPE ligand and/or the presence of Pt(II) have led to stronger metallophilic interactions and also to cooperative supramolecular polymerizations, which clearly suggests that metallophilic interactions are a key factor to control cooperativity. The results indicate that sequential monomer addition is in general less spontaneous than the combination of two larger pre-formed stacks. The present theoretical investigations contribute to the further understanding of the relation between the thermodynamics of supramolecular polymerizations and the nature of different synthons.

机译：控制超分子聚合的分子间相互作用的性质对于控制它们的协同作用非常重要。为了解决这个问题，通过分散校正的PM6方法研究了由基于亚苯基亚乙炔基的吡啶（OPE）和四唑基吡啶配体（TEP）的Pt（II）和Pd（II）配合物制成的超分子柱。芳香，CH-π，M-Cl和嗜金属相互作用有助于稳定所研究的超分子，并且它们的几何形状和相关的协同性与实验数据高度吻合。 OPE配体和/或Pt（II）的存在已导致更强的亲金属相互作用以及协同的超分子聚合，这清楚地表明，亲金属相互作用是控制协同性的关键因素。结果表明，顺序添加单体通常比两个较大的预成型烟囱组合的自发性差。目前的理论研究有助于进一步理解超分子聚合的热力学与不同合成子的性质之间的关系。

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Queiroz De Albuquerque R; Caturello NAMS; Csok Z;
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1. Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study [J] . Caturello Naidel A. M. S., Csok Zsolt, Fernandez Gustavo, Chemistry: A European journal . 2016,第49期

机译：金属，配体和溶剂对过渡金属化合物超分子聚合的影响：理论研究
2. Introducing Transition-Metal Complex Together with Conjugated Ligand into Polymeric Iodoplumbate: Structure Characterization, Properties and Theoretical Study of a New Semi-Conductive Hybrid: {[Cu(II)(2,2 '-bipy)(3)][Pb2I6]}(n) [J] . Chen XB, Li HH, Chen ZR, Journal of cluster science . 2009,第3期

机译：将过渡金属配合物与共轭配体一起引入聚合物碘代铅酸盐：新型半导电杂种的结构表征，性质和理论研究：{[Cu（II）（2,2'-bipy）（3）] [Pb2I6]} （n）
3. Introducing Transition-Metal Complex Together with Conjugated Ligand into Polymeric Iodoplumbate: Structure Characterization, Properties and Theoretical Study of a New Semi-Conductive Hybrid: {[Cu(II)(2,2′-bipy)3][Pb2I6]} n [J] . Xiao-Bo Chen, Hao-Hong Li, Zhi-Rong Chen, Journal of Cluster Science . 2009,第3期

机译：将过渡金属配合物与共轭配体一起引入聚合物碘代铅酸盐中：新型半导电杂种{[Cu（II）（2,2'-bipy）3 ] [Pb2]的结构表征，性质和理论研究 I6 ]} n
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机译：用乙炔晶体单元使用甲基吡啶配体的新型金属 - 超分子聚合物的合成与电化学性能。
5. Theoretical studies of proteins and protein-ligand complexes: Part I. Toward the development of an efficient all-atom implicit-solvent model for use in protein structure prediction. Part II. Molecular dynamics of studies of trypsin-ligand complexes. [D] . Guvench, Olgun. 2005

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6. Theoretical Study on Sandwich-Like Transition-Metal–CyclooctatetraeneClusters and One-Dimensional Infinite Molecular Wires [O] . Weicheng Gao, Xiaojing Yao, Yi Sun, 2019

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8. Solvent, Ligand, and Ionic Charge Effects on Reaction Entropies for Simple Transition-Metal Redox Couples [R] . Hupp, J. T., Weaver, M. J. 1984

机译：溶剂，配体和离子电荷对简单过渡金属氧化还原偶合反应熵的影响

Influence of Metal, Ligand and Solvent on Supramolecular Polymerizations with Transition-Metal Compounds: A Theoretical Study

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