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首页> 外文期刊>Chemistry: A European journal >Bonding or Nonbonding? Description or Explanation? 'Confinement Bonding' of He@adamantane
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Bonding or Nonbonding? Description or Explanation? 'Confinement Bonding' of He@adamantane

机译：粘结还是非粘结？描述或解释？ He @ adamantane的“约束结合”

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摘要

Different insights into chemical phenomena are obtained by analyzing the whole process (comparing three or more points, thereby explaining the atomistic mechanism) or only the final product (yielding an interesting fingerprint of the result). The viewpoint depends also on whether one analyzes the wavefunctions according to notions grounded in chemical experience or along physically well-defined formal concepts. Bond energies can only be understood upon comparing both ends of the formation process from fragments to molecule. We examine the formation of the inclusion complex He@adamantane. The large antibonding energy expense is partitioned into four physical contributions according to chemical concepts. Introduction of the He atom into an undeformed adamantane cage leads to a large increase of Pauli repulsion; this is partly moderated by electrostatic overlap attraction and by electronic and nuclear relaxations. The IUPAC definition of bonding comprises this antibonding interaction, since a (meta)stable complex is formed. We call it "confinement bonding". Single-point analyses of the bond-formation product can only yield one-sided characterizations. Any analysis depends on its prescription, which should always be specified in order to avoid controversies based on a mix up of unlike concepts.
机译：通过分析整个过程（比较三个或更多点，从而解释原子机理）或仅分析最终产品（产生有趣的结果指纹），可以获得对化学现象的不同见解。该观点还取决于是否根据化学经验或物理上明确定义的形式概念来分析波函数。只有比较从片段到分子的形成过程的两端，才能理解键能。我们研究了包合物He @ adamantane的形成。根据化学概念，大量的抗粘结能量消耗被分为四个物理部分。将He原子引入未变形的金刚烷笼中会导致Pauli排斥力大大增加。静电重叠吸引以及电子和核弛豫在一定程度上缓解了这种情况。 IUPAC键的定义包括这种抗键相互作用，因为形成了（亚）稳定的络合物。我们称其为“约束约束”。对键形成产物的单点分析只能产生单方面的特征。任何分析都取决于其处方，为了避免因不同概念的混淆而引起争议，应始终指定该处方。

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