碱稳定的硼烯烃与过渡金属的结合以及仅金属路易斯对的形成

IF 3.5 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Dalton Transactions Pub Date : 2024-11-20 DOI:10.1039/d4dt02914c

Barsha Chakraborty, Raj Rishi Hazarika, Holger Braunschweig, Ashwini Kumar Phukan

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引用次数: 0

摘要

利用密度泛函理论（SMD（苯）-M06-2X-D3/6-311+G*）进行的计算研究预测，稳定的无金属单（路易斯碱）稳定硼烯烃可以与过渡金属（铁和镍）络合物紧密结合。这种结合会导致金属中心的路易斯碱度增加，从而促进形成[L(CO)4Fe→GaCl3] 和 [L(CO)3Ni→GaCl3]（L=电子捐赠配体）形式的仅金属路易斯对（MOLPs）。此外，还借助 QTAIM 和 EDA-NOCV 分析进一步研究了不同配体与金属的结合以及 MOLPs 中的键合。

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Binding of Base-Stabilized Borylenes with Transition Metals and Formation of Metal Only Lewis Pairs

Computational investigations employing Density Functional Theory (SMD(benzene)-M06-2X-D3/6-311+G*) predict that stable metal-free mono (Lewis base)-stabilized borylenes could strongly bind with transition metal (Fe and Ni) complexes. The binding results in increase in the Lewis basicity of the metal centers thus facilitating the formation of metal only Lewis pairs (MOLPs) of the form [L(CO)4Fe→GaCl3] and [L(CO)3Ni→GaCl3] (L=electron donating ligands). Further, the binding of different ligands with the metals as well as bonding in the MOLPs have been further investigated with the help of QTAIM and EDA-NOCV analyses.

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.