Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character,Journal of Computational Chemistry

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Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-01-21 , DOI: 10.1002/jcc.26146
Stefano Borocci _{1,

2} , Felice Grandinetti _{1,

2} , Nico Sanna ₁ , Paola Antoniotti ₃ , Francesca Nunzi ₄

Affiliation

The complexes of helium with nearly 30 neutral molecules (M) were investigated by various techniques of bonding analysis and symmetry‐adapted perturbation theory (SAPT). The main investigated function was the local electron energy density H(r), analyzed, in particular, so to estimate the degree of polarization (DoP) of He in the various He(M). As we showed recently (Borocci et al., J. Comput. Chem., 2019, 40, 2318–2328), the DoP is a quantitative index that is generally informative about the role of polarization (induction plus charge transfer [CT]) and dispersion in noncovalent noble gas complexes. As further evidence in this regard, we presently ascertained quantitative correlations between the DoP(He) of the He(M) and indices based on the electron density ρ(r), including the molecular electrostatic potential at the HeM bond critical point, as well as the percentage contributions of induction and dispersion to the SAPT binding energies. Based also on the explicit evaluation of the CT, accomplished through the study of the charge‐displacement function, we derived a quantitative scale that ranks the He(M) according to their dispersive, inductive, and CT bonding character. Our taken approach could be conceivably extended to other types of noncovalent complexes.

中文翻译：

氦与中性分子的复合物：朝着键合特性的定量尺度发展

通过键合分析和对称适应微扰理论 (SAPT) 的各种技术研究了氦与近 30 个中性分子 (M) 的复合物。主要研究的函数是局部电子能量密度 H(r)，特别是分析，以便估计各种 He(M) 中 He 的极化度 (DoP)。正如我们最近所展示的（Borocci et al., J. Comput. Chem., 2019, 40, 2318–2328），DoP 是一个定量指标，通常提供关于极化作用的信息（感应加电荷转移 [CT]）和分散在非共价惰性气体复合物中。作为这方面的进一步证据，我们目前确定了 He(M) 的 DoP(He) 与基于电子密度 ρ(r) 的指数之间的定量相关性，包括 HeM 键临界点处的分子静电势，以及诱导和分散对 SAPT 结合能的贡献百分比。同样基于对 CT 的明确评估，通过研究电荷-位移函数来完成，我们得出了一个定量尺度，根据它们的色散、感应和 CT 键合特性对 He(M) 进行排序。我们采用的方法可以扩展到其他类型的非共价复合物。

更新日期：2020-01-21

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