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首页> 外文期刊>The Journal of Chemical Physics >Unusual halogen-bonded complex FBr~(de4lta+)…~(de4lta+)BrF and hydrogen-bonded complex FBr~(de4lta+)…~(de4lta+)HF formed by Interactions between two positively charged atoms of different polar molecules
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Unusual halogen-bonded complex FBr~(de4lta+)…~(de4lta+)BrF and hydrogen-bonded complex FBr~(de4lta+)…~(de4lta+)HF formed by Interactions between two positively charged atoms of different polar molecules

机译：由不同极性分子的两个带正电荷的原子相互作用形成的异常的卤素键合复合物FBr〜（de4lta +）…〜（de4lta +）BrF和氢键合复合物FBr〜（de4lta +）…〜（de4lta +）HF

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Using ab initio calculations,the authors' predicted for the first time that the halogen-bonded complex FBr~(delta+)…~(delta+)BrF and hydrogen-bonded complex FBr~(delta+)…~(delta+)HF formed by the interactions between two positively charged atoms of different polar molecules can be stable in gas phase.It shows that halogen bond or hydrogen bond not only exists between oppositely charged atoms but also between like-charged atoms.That the attraction arising from the special halogen bond or hydrogen bond can exceed the electrostatic repulsion between two contact positively charged atoms stabilizes the complex.Of course,from the point of view of physics they can consider the interactions in FBr~(delta+)…~(delta+)BrF and FBr~(delta+)…~(delta+)HF as mainly the sum of the long range molecular interactions,namely,electrostatic,induction,and dispersion with some short-range repulsion.They found that the intermolecular electron correlation contribution representing dispersion interaction plays a crucial role in the stabilities of seemingly repulsive complexes FBr~(delta+)…~(delta+)BrF and FBr~(delta+)…~(delta+)HF.
机译：作者使用从头算的方法首次预测了卤素键合的配合物FBr〜（delta +）…〜（delta +）BrF和氢键配合物FBr〜（delta +）…〜（delta +）HF的相互作用在不同极性分子的两个带正电的原子之间可以保持稳定的气相状态，这表明卤素键或氢键不仅存在于带相反电荷的原子之间，而且存在于带相同电荷的原子之间。键可以超过两个带正电荷的接触原子之间的静电排斥作用，从而使配合物稳定。当然，从物理学的角度来看，它们可以考虑FBr〜（delta +）…〜（delta +）BrF和FBr〜（delta +）的相互作用。 〜（delta +）HF主要是长程分子相互作用的总和，即静电，感应和具有短程排斥的色散。他们发现代表色散相互作用的分子间电子相关性起着在表面排斥性复合物FBr〜（delta +）…〜（delta +）BrF和FBr〜（delta +）…〜（delta +）HF的稳定性中起关键作用。

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