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首页> 外文期刊>RSC Advances >Toward a uniform description of hydrogen bonds and halogen bonds: correlations of interaction energies with various geometric, electronic and topological parameters
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Toward a uniform description of hydrogen bonds and halogen bonds: correlations of interaction energies with various geometric, electronic and topological parameters

机译：统一描述氢键和卤素键：相互作用能与各种几何，电子和拓扑参数的相互关系

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Halogen bonds, which are specific non-covalent interactions similar to hydrogen bonds, play crucial roles in fields as diverse as supramolecular assemblies, crystal engineering, and biological systems. A total of 108 halogen-bonded and hydrogen-bonded complexes formed by different electron acceptors and NH3, namely, R–A?NH3 (A = H, Cl, Br or I), have been investigated at the MP2(full)/aug-cc-pVDZ(-PP) level of theory. The relationships between the interaction strengths and various geometric and electronic structures, as well as topological properties, were established, with a particular focus on the uniformity of these two types of interaction. The dependence of the BSSE-corrected interaction energy (ΔEcor) on the interatomic distance (rA?N) appeared to be nonlinear for both halogen-bonded and hydrogen-bonded systems; the relationship between ΔEcor and the difference between rA?N and the sum of the van der Waals radii (ΔrA?N) can be fitted to a combined quadratic regression equation. Furthermore, we demonstrated that the linear correlations between ΔEcor and ρb(BCP) (the electron density at bond critical points in the A?N bond) and its Laplacian ?2ρb(BCP) can be used to provide a combined description of hydrogen bonds and halogen bonds, with correlation coefficients of 0.964 and 0.956, respectively. The dependence of the interaction strength on the electrostatic potential corresponding to an electron density of 0.002 a.u. along the R–A bond vector (ESP0.002), the amount of charge transferred (QCT) and the second-order perturbation stabilization energies of n(NH3) → σ*(R–A) (E(2)) were also examined. Strong halogen-bonded complexes were found to exhibit different linear correlations from weak halogen-bonded and hydrogen-bonded systems. Nevertheless, for the latter two types of system, a uniform regression equation can be constructed. These relationships not only improve our understanding of the nature of halogen bonding but also provide a feasible approach for predicting or determining the relative strengths of hydrogen bonds and halogen bonds, in particular when both types of non-covalent interaction coexist and compete with each other.
机译：卤素键是类似于氢键的特定的非共价相互作用，在超分子组装，晶体工程和生物系统等众多领域中发挥着至关重要的作用。总共108个由不同的电子受体与NH 3 ，即R–A？NH 3 < / sub> （A = H，Cl，Br或I），已在MP2（full）/ aug-cc-pVDZ（-PP）的理论水平上进行了研究。建立了相互作用强度与各种几何和电子结构以及拓扑属性之间的关系，特别关注这两种类型的相互作用的均匀性。 BSSE校正的相互作用能（Δ E cor ）对原子间距离（ r A？N ）对于卤素键和氢键系统似乎都是非线性的; Δ E cor 与 r A？N之间的差异的关系 和范德华半径之和（Δ r A？N ）可以拟合二次方回归方程。此外，我们证明了Δ E cor 和ρ b < / sub> （BCP）（在A？N键的键临界点处的电子密度）及其Laplacian？ 2 ρ b （BCP）可用于提供氢键和卤素键的组合描述，相关系数分别为0.964和0.956。相互作用强度对静电势的依赖性，对应于0.002 a.u的电子密度。沿着R–A键向量（ESP 0.002 ），转移的电荷量（ Q CT ）和 n （NH 3 ）的二阶摄动稳定能→σ*（R–A）（还检查了 E （2） ）。发现强卤素键合的配合物与弱卤素键合和氢键体系表现出不同的线性相关性。然而，对于后两种类型的系统，可以构造一个统一的回归方程。这些关系不仅改善了我们对卤素键性质的理解，而且为预测或确定氢键和卤素键的相对强度提供了一种可行的方法，特别是当两种非共价相互作用共存并相互竞争时。

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