Abstract
Sandwich complexes find their interests among the chemists after the breakthrough discovery of ferrocene. Since then, a number of sandwich and half-sandwich complexes were predicted and synthesized. Herein, we have theoretically proposed a series of half-sandwich complexes involving a neutral Be3 ring and transition metal. Quantum chemical calculations have shown that the proposed complexes are quite stable involving high bond dissociation energies. The thermodynamics of their formation is also favorable. The Be3 ring in all cases possesses dual aromaticity which has been ascertained based on magnetic as well as topological feature of electron density.
Highlights
Discovery of the first sandwich complex (C5H5)2Fe, commonly known as “ferrocene”, drew the attention of the chemistry fraternity in no time [1,2,3]
Quantum chemical calculations were carried out to investigate the possibility of formation of Be3-TM (TM = Fe, Ru, Os, Zn, Cd, Hg) half-sandwich complexes where the Be3 fragment is acting as Ztype ligand
The stability of the proposed complexes is predicted by calculating BDE as well as the thermodynamic feasibility factor ΔG298
Summary
Discovery of the first sandwich complex (C5H5)2Fe, commonly known as “ferrocene”, drew the attention of the chemistry fraternity in no time [1,2,3]. The detail structural analyses revealed that the complex may adopt two close energy conformations [4] This was followed by the discovery of sandwich complexes involving benzene and other arene systems coordinated to transition metals via delocalized π-electrons [5]. The proposed half sandwich complexes feature donoracceptor interaction between the transition metals and the Be3 fragment These complexes are quite stable owing to their high bond dissociation energies and with favorable thermodynamics. Natural bond orbital analyses (NBO) [44] were performed at PBE1PBE/SDD level of theory to get the precise idea of the frontier orbitals as well as electronic structure of the molecules. Quantum theory of atoms in molecules (QTAIM) [46], electron localization function (ELF) [47,48] and Charge decomposition analysis (CDA) [49] were performed at PBE1PBE level of theory using Multiwfn program code [50]
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