QTAIM study of the bonding in triosmium trihydride cluster [Os3(μ-H)3(μ-ɳ-CC7H3(2-CH3)NS)(CO)8]
QTAIM study of the bonding in triosmium trihydride cluster [Os3(μ-H)3(μ-ɳ-CC7H3(2-CH3)NS)(CO)8]
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三氢化三锇簇中成键的 QTAIM 研究 [Os3(μ-H)3(μ-ɳ-CC7H3(2-CH3)NS)(CO)8]
DOI：
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发表时间：
2021
期刊：
影响因子：
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通讯作者：
M. Al
中科院分区：
文献类型：
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作者：
Nadia Ezzat Al;Shatha Raheem Helal Alhimidi;M. Al
本文报道了三锇原子簇[Os_3（μ-H）_3（μ -CH_3-CC_7H_3（2-CH_3）NS）（CO）_8]的原子分子分析。本工作基于QTAIM（“Quantum Theory of Atoms in Molecules”）理论分析了团簇的成键特征。本文研究了由三锇化合物中相关相互作用的电子密度导出的拓扑指数。AIM分析的主要有趣之处在于，部分的核心（Os3 H3）揭示了没有任何临界点和连接任何Os金属原子对的键路径。然而，键的关键点，其键路径之间发生的所有Os-H相互作用观察。对于桥核部分（Os3 H3），提出了6c-6 e多中心相互作用。计算的拓扑参数的桥接2-甲基苯并噻唑配体的相互作用表明，所有这些相互作用是典型的共价键与一些双键字符的贡献。
The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(μ-H)3(μ -ɳ-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of Os metal atoms. However, bond critical points with their bond paths occurring between all Os-H interactions were observed. For the bridged core part (Os3H3), a 6c–6e multicenter interaction is proposed. The topological parameters computed for the bridging 2-methylbenzothiazolide ligand interactions indicate that all of these interactions are typical related to the covalent bonds with a contribution of some double-bond character.