Department of Chemical Sciences, Tezpur University, Napaam, 784028, Assam, India.
Departamento de Química Orgánica and Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040-Madrid, Spain.
Dalton Trans. 2023 Jun 27;52(25):8567-8579. doi: 10.1039/d3dt00631j.
Comprehensive computational investigations were carried out to understand the electronic and ligand properties of skeletally substituted β-diketiminate stabilized Al(I) and Ga(I) carbenoids as well as to probe their potential in small molecule activation. All of the proposed group 13 carbenoids possess a stable singlet ground state, and the majority of them have a significantly enhanced electron donation ability compared to the experimentally reported systems. The evaluation of the energetics associated with the splitting of various strong bonds such as H-H, N-H, C-F, and B-H by these carbenoids indicates that many of the proposed Al and Ga carbenoids may be considered as suitable candidates for small molecule activation.
进行了全面的计算研究，以了解骨架取代的β-二酮亚胺稳定的 Al(I)和 Ga(I)卡宾的电子和配体性质，并探究它们在小分子活化中的潜力。所有提出的第 13 族卡宾都具有稳定的单线态基态，与实验报道的系统相比，它们中的大多数具有显著增强的电子供体能力。通过这些卡宾评估与各种强键（如 H-H、N-H、C-F 和 B-H）的分裂相关的能，表明许多提出的 Al 和 Ga 卡宾可能被认为是小分子活化的合适候选物。
