Structure, bonding and energetics of N-heterocyclic carbene (NHC) stabilized low oxidation state group 2 (Be, Mg, Ca, Sr and Ba) metal complexes: A theoretical study
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- 作者：ASHIM BAISHYA ; V RAO MUNDLAPATI ; SHARANAPPA NEMBENNA…
- 关键词：Alkaline earth metals ; low oxidation state ; NHC.
- 刊名：Journal of Chemical Sciences
- 出版年：2014
- 出版时间：November 2014
- 年：2014
- 卷：126
- 期：6
- 页码：1781-1788
- 全文大小：375 KB
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HIMANSU S BISWAL (1)
1. National Institute of Science Education and Research (NISER), Bhubaneswar, 751 005, India - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Chemistry - 出版者：Springer India
- ISSN：0973-7103
文摘
A series of N-heterocyclic carbene stabilized low oxidation state group 2 metal halide and hydrides with metal-metal bonds ([L(X) M-M(X) L]; L = NHC ((CHNH)2C:), M = Be, Mg, Ca, Sr and Ba, and X = Cl or H) has been studied by computational methods. The main objective of this study is to predict whether it is possible to stabilize neutral ligated low oxidation state alkaline-earth metal complexes with metal-metal bonds. The homolytic metal-metal Bond Dissociation Energy (BDE) calculation, Natural Bond Orbital (NBO) and Energy Decomposition Analyses (EDA) on density functional theory (DFT) optimized [L(X)M-M(X)L] complexes revealed that they are as stable as their β-diketiminate, guanidinate and α-diimine counterparts. The optimized structures of the complexes are in trans-linear geometries. The bond order analyses such as Wiberg Bond Indices (WBI) and Fuzzi Bond Order (FBO) confirm the existence of single bond between two metal atoms, and it is covalent in nature. Synopsis N-heterocycle carbene (NHC)-supported low oxidation state of group 2 metal complexes with metal-metal bonds have been studied by computational methods. The complexes were found to be thermodynamically stable. The bond order analyses confirm the presence of single bond between two metal atoms.