3 years ago

Theoretical Molecular Design of Hexasilabenzene Analogues Aiming for the Thermodynamic and Kinetic Stabilization

Theoretical Molecular Design of Hexasilabenzene Analogues Aiming for the Thermodynamic and Kinetic Stabilization
A variety of synthesis strategy of hexasilabenzene (HSB) - the silicon analogue of benzene - is suggested on the basis of ab initio molecular orbital and DFT calculations. To overcome the difficulty of the isolation and to increase the thermodynamic and kinetic stabilities of HSB, various ideas are proposed by making efficient use of the substituent effects - theoretical molecular designing. For the purpose, the stability of HSB (BE-type) relative to the well-known valence isomers such as hexasilabenzvalene (BV-type), hexasilaprismane (PR-type) and hexasila-Dewar-benzene (DB-type) and the mechanism of isomerization between them have been investigated and compared for the introduction of various substituents into the Si6 skeleton. As a result, it was found that some substituents consisting of hydrogen-bonding and stacking interaction between the substituents have remarkable effect to make HSB exclusively stable compared to the other isomers. Furthermore, some crosslinking substituents were found to be highly effective to achieve both thermodynamic and kinetic stabilization. For the HSB analogues with crosslinking substituents, the promising synthesis strategy was also discussed to realize experimental synthesis and isolation.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304784

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