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首页> 外文期刊>Chemistry: A European journal >The Nature of Intermolecular Cu~I...Cu~I Interactions:A Combined Theoretical and Structural Database Analysis
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The Nature of Intermolecular Cu~I...Cu~I Interactions:A Combined Theoretical and Structural Database Analysis

机译：分子间Cu〜I ... Cu〜I相互作用的性质：一个组合的理论和结构数据库分析

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摘要

The nature of intermolecular interactions between dicoordinate Cu~I ions is analyzed by means of combined theoretical and structural database studies.Energetically stable Cu~I...Cu~I interactions are only found when the two monomers involved in the interaction are neutral or carry opposite charges,thus allowing us to speak of bonding between the components of the bimolecular aggregate.A perturba-tive evaluation of the components of the intermolecular interaction energies,by means the IMPT scheme of Stone,indicates that both the Coulombic and dispersion forces are important in determining the Cu~I...Cu~I bonding interactions,because only a small part of that energy is attributable to Cu...Cu interactions,while a large component results from Cu...ligand interactions.The electrostatic component is the dominant one by far in the interaction between charged monomers,while in the interaction between neutral complexes,the electrostatic component is found to be of the same order of magnitude as the dispersion term.Bimolecular aggregates that have like charges are repulsive by themselves,and their presence in the solid state results from anion...cation interactions with ions external to this aggregate.In these cases,the short-contact Cu...Cu interactions here should be more properly called counterion-mediated Cu---Cu bonds.
机译：通过组合的理论和结构数据库研究分析二分子Cu〜I离子之间的分子间相互作用的性质。只有稳定的Cu ... Cu〜I ... Cu〜I相互作用仅在互动的两种单体是中性或携带时相反的电荷，从而允许我们谈论双分子聚集体的组分之间的键合。通过模拟的IMPT方案的分子间相互作用能量的组分的扰动评价，表明库仑和分散力都很重要在确定Cu〜I ... Cu〜I键合相互作用时，因为该能量的一小部分可归因于Cu ... Cu相互作用，而Cu ...配体相互作用的大量结果是静电部件到目前为止，在带电单体之间的相互作用中，同时在中性复合物之间的相互作用中，发现静电部件具有相同的数量级S的分散术语。它们本身厌恶具有相同电荷的分散聚集体，它们在固态的固态中的存在来自阴离子...阳离子与该聚集体外部外部的相互作用。在这些情况下，短触点Cu ......这里的Cu相互作用应更适当称为抗衡离子介导的Cu --- Cu键。

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  • 来源
    《Chemistry: A European journal》 |2004年第9期|共16页
  • 作者

    M.Angels Carvajal; Juan J.Novoa; Santiago Alvarez;

  • 作者单位

    Departament de Quimica Fisica Facultat de Quimica Univ.Barcelona Av.Diagonal 647 08028-Barcelona (Spain);

    Centre Especial de Recerca en Quimica Teorica Parc Cientific de Barcelona Baldiri Reixach 10-12 08028 Barcelona (Spain);

    Departament de Quimica Fisica Facultat de Quimica Univ.Barcelona Av.Diagonal 647 08028-Barcelona (Spain);

    Centre Especial de Recerca en Quimica Teorica Parc Cientific de Barcelona Baldiri Reixach 10-12 08028 Barcelona (Spain);

    Department de Quimica Inorganica Facultat de Quimica Univ.Barcelona Av.Diagonal 647.08028-Barcelona (Spain);

    Centre Especial de Recerca en Quimica Teorica Parc Cientific de Barcelona Baldiri Reixach 10-12 08028 Barcelona (Spain);

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

    ab initio calculations; crystal engineering; metal-metal interactions; molecular recognition; noncovalent interactions;

    机译：AB Initio计算;水晶工程;金属 - 金属相互作用;分子识别;非价互动;

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