（Carbene）→SO2配合物：配体稳定的碳环Carbenes （lsCCCs）优于n -杂环Carbenes

IF 3.5 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Dalton Transactions Pub Date : 2025-05-19 DOI:10.1039/d5dt00602c

Joy Mukhopadhyay, Subham Rana, Astha Gupta, Prasad V. Bharatam

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引用次数: 0

摘要

环碳烯可与二氧化硫形成配位配合物。报道了两个n -杂环碳（NHC）→SO2配位配合物及其晶体结构。然而，对配位键的性质及其强度的计算分析提供了相互矛盾的迹象。有必要确定能提高二氧化碳→二氧化硫结合强度的性质。本文利用密度泛函理论（DFT）研究了几种（NHC）→SO2配合物的电子、几何和能量参数。该工作已扩展到碳环卡宾（CCC）→SO2、远端n -杂环卡宾（rNHC）→SO2、异常n -杂环卡宾（aNHC）→SO2、环烷基氨基卡宾（CAAC）→SO2、氨基卡宾（amNHC）→SO2配合物。这些结果有助于鉴定一组配体稳定的碳环碳烯（lsCCCs），它可以稳定环碳烯与SO2之间的供体→受体键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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(Carbene)→SO2 Complexes: Ligand Stabilised Carbocyclic Carbenes (lsCCCs) are Better than N-Heterocyclic Carbenes

Cyclic carbenes can form coordination complexes with SO2 (sulfur dioxide). Two N-heterocyclic carbene (NHC)→SO2 coordination complexes were reported along with their crystal structures. However, the computational analysis on the character of the coordination bond and its strength provided conflicting indications. There is a need to identify the properties which enhance the carbene→SO2 bond strength. In this work, Density Functional Theory (DFT) studies have been carried out to estimate the electronic, geometric and energetic parameters of several (NHC)→SO2 complexes. This work has been extended to carbocyclic carbene (CCC)→SO2, remote N-heterocyclic carbene (rNHC)→SO2, abnormal N-heterocyclic carbene (aNHC)→SO2, cyclic alkyl amino carbene (CAAC)→SO2, amido carbene (amNHC) →SO2 complexes. The results helped in identifying a set of ligand stabilised carbocyclic carbenes (lsCCCs), which can stabilise the donor→acceptor bonds between cyclic carbenes and SO2.

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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.