Laboratorie de Chimie Théorique (UMR-CNRS 7616), Université Pierre et Marie Curie , 4 Place Jussieu 75252-Paris cédex, France.
J Phys Chem A. 2011 Sep 8;115(35):10078-86. doi: 10.1021/jp2056859. Epub 2011 Aug 4.
B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O-H···O hydrogen bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze these interactions. Numerous relationships between ELF and QTAIM parameters were found. It is interesting that the CVB index based on the ELF method as well as the total electron energy density at the bond critical point of the proton-acceptor distance (H(bcp)) may be treated as universal descriptors of the hydrogen bond strength, they are also useful to estimate the covalent character of this interaction. There are so-called resonance-assisted hydrogen bonds (RAHBs) among the species analyzed here. It was found that there are not any distinct differences between RAHBs and the other intramolecular hydrogen bonds.
对具有分子内 O-H···O 氢键的物种进行了 B3LYP/aug-cc-pVTZ 计算。应用分子中的原子量子理论 (QTAIM) 和电子定域函数 (ELF) 方法来分析这些相互作用。发现了许多 ELF 和 QTAIM 参数之间的关系。有趣的是，基于 ELF 方法的 CVB 指数以及质子受体距离（H(bcp)）处键临界点的总电子能量密度，可作为氢键强度的通用描述符，它们也可用于估计该相互作用的共价特征。在分析的物种中存在所谓的共振辅助氢键 (RAHB)。研究发现，RAHB 与其他分子内氢键之间没有明显的区别。
