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Computational design of species with the ultrashort Be-Be distances using planar hexacoordinate carbon structures as the templates

Abstract

A current project in metal-metal bonding chemistry is to achieve the ultrashort metal-metal distances (USMMDs, denoting the dM-M < 1.900 Å) between main group metal beryllium and a valid way for achieving such USMMDs was the substitution of carbon atom in planar pentacoordinate environment with the isoelectronic Be2 moiety. In the present work, we report our recent findings that similar substitution can be applied to the carbon atom in planar hexacoordinate environment. Using species CN3Be3+ and CO3Li3+ as the template and in combination with the reasonable extension, the Be2N3M3+ (M = Be, Mg, Ca) and Be2O3M3+ (M = Li, Na, K) species with the axial ultrashort Be-Be distances of 1.627–1.870 Å had been designed computationally. The ultrashort Be-Be distances in these species represented the balance between lengthening effect of axial Be-Be electrostatic interactions and shortening effect concerning the strong X-Be bonding and repulsive X-X-X electrostatic interactions. In addition, the shorter axial Be-Be distances were determined firstly by the smaller size of bridging electronegative X atoms and secondly by the lower electronegativity of peripheral M atoms, while the stability of newly designed species was closely related to the types of their valence electron pairs, where the localized two-center two-electron bonds were more desired for the stabilization than non-bonding valence lone pairs. In the newly designed species, Be2N3Be3+ and Be2N3Mg3+ were characterized to be the kinetically stable global minima, thereby providing the promising target for experimental realization of species with USMMDs between main group metals.

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Publication details

The article was received on 12 Feb 2019, accepted on 08 Apr 2019 and first published on 08 Apr 2019


Article type: Paper
DOI: 10.1039/C9DT00630C
Citation: Dalton Trans., 2019, Accepted Manuscript

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    Computational design of species with the ultrashort Be-Be distances using planar hexacoordinate carbon structures as the templates

    T. Zhao, X. Zhao, J. Bian, W. Tong, B. Jin, X. Wang, C. Yuan and Y. Wu, Dalton Trans., 2019, Accepted Manuscript , DOI: 10.1039/C9DT00630C

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