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Molecular Orbitals Support Energy-Stabilizing "Bonding" Nature of Bader's Bond Paths.
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-06-10 , DOI: 10.1021/acs.jpca.0c02234
Ignacy Cukrowski 1 , Jurgens H de Lange 1 , Daniël M E van Niekerk 1 , Thomas G Bates 1
Affiliation  

Our MO-based findings proved a bonding nature of each density bridge (DB, or a bond path with an associated critical point, CP) on a Bader molecular graph. A DB pinpoints universal physical and net energy-lowering processes that might, but do not have to, lead to a chemical bond formation. Physical processes leading to electron density (ED) concentration in internuclear regions of three distinctively different homopolar H,H atom-pairs as well as classical C–C and C–H covalent bonds were found to be exactly the same. Notably, properties of individual MOs are internuclear-region specific as they (i) concentrate, deplete, or do not contribute to ED at a CP and (ii) delocalize electron-pairs through either in- (positive) or out-of-phase (negative) interference. Importantly, dominance of a net ED concentration and positive e-pairs delocalization made by a number of σ-bonding MOs is a common feature at a CP. This feature was found for the covalently bonded atoms as well as homopolar H,H atom-pairs investigated. The latter refer to a DB-free H,H atom-pair of the bay in the twisted biphenyl (Bph) and DB-linked H,H atom-pairs (i) in cubic Li4H4, where each H atom is involved in three highly repulsive interactions (over +80 kcal/mol), and (ii) in a weak attractive interaction when sterically clashing in the planar Bph.

中文翻译:

分子轨道支持Bader键路径的稳定能量的“键合”性质。

我们基于MO的发现证明了Bader分子图上每个密度桥(DB或具有关联临界点CP的键路径)的键合性质。数据库确定了可能会但不一定导致化学键形成的通用物理和净能降低过程。发现导致三个明显不同的同极性H,H原子对以及经典C–C和C–H共价键的核间区域中电子密度(ED)浓度的物理过程是完全相同的。值得注意的是,单个MO的特性是特定于核间区域的,因为它们(i)在CP集中,耗尽或对ED无贡献,并且(ii)通过同相(正)或异相使电子对离域(负面)干扰。重要的是,净ED浓度和正的显性ë - -pairs离域由多个σ键合MO的制成是在CP的共同特征。对于研究的共价键原子以及同极性的H,H原子对,发现了此特征。后者是指双联联苯(Bph)中海湾的无DB H,H原子对和立方Li 4 H 4中与DB相连的H,H原子对(i)。,其中每个H原子都参与三种高度排斥的相互作用(超过+80 kcal / mol),并且(ii)在平面Bph中发生空间碰撞时,具有弱的吸引力相互作用。
更新日期:2020-07-09
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