Topological Analysis of the Electron Density in the Carbonyl Complexes M(CO)8 (M = Ca, Sr, Ba),Organometallics

当前位置： X-MOL 学术 › Organometallics › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Topological Analysis of the Electron Density in the Carbonyl Complexes M(CO)8 (M = Ca, Sr, Ba)
Organometallics ( IF 2.5 ) Pub Date : 2019-12-24 , DOI: 10.1021/acs.organomet.9b00699
Juan F. Van der Maelen _{1,

2}

Affiliation

The quantum theory of atoms in molecules (QTAIM) has been applied to the recently synthesized alkaline-earth cubic O_h-symmetric complexes Ca(CO)₈ (1), Sr(CO)₈ (2), and Ba(CO)₈ (3). Theoretical calculations reveal that M–CO interactions in these complexes can be properly described as highly polar bonds, showing some features traditionally associated with transition-metal bonding, although with noticeable differences, as well. In this sense, δ(M–C) and δ(M···O) delocalization indexes for bonding and nonbonding interactions, electron localization funcion (ELF) analyses, source function (SF) calculations, and the interacting quantum atoms (IQA) approach, among other methodologies, produce results consistent with interactions dominated by electrostatics between the CO ligands and alkaline-earth metals, with an increasing degree of covalency on going from 1 to 3 and without any significant π-back-donation.

中文翻译：

羰基配合物M（CO）₈（M = Ca，Sr，Ba）中电子密度的拓扑分析

分子中的原子量子理论（QTAIM）已应用于最近合成的碱土立方O _h对称络合物Ca（CO）₈（1），Sr（CO）₈（2）和Ba（CO）₈（3）。理论计算表明，这些络合物中的M–CO相互作用可以恰当地描述为高极性键，尽管具有明显的差异，但也显示出传统上与过渡金属键相关的一些特征。从这个意义上讲，用于键和非键相互作用的δ（MC）和δ（M··O）离域指数，电子定位功能（ELF）分析，源函数（SF）计算以及相互作用的量子原子（IQA）在其他方法中，该方法产生的结果与由CO配体与碱土金属之间的静电作用主导的相互作用一致，共价度从1升高到3，并且没有任何明显的π返给。

更新日期：2019-12-25

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11