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The Hyperconjugation and the Trans Bent Structure of A =A (A =C, Si,..., Pb) Double Bond, from Dimetallene A 2 H 4 to Nanosystems

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Abstract

The trans-bent structure of the A =A (A of 14 th group elements) double bond neighbourhood is reinvestigated at a high level of theory. The hyperconjugation phenomenon is rationalised on going from C to Pb in dimetallene A 2 R 4 systems. This phenomenon also exhibits conjugated behaviour in larger systems having conjugated double bonds like congeners of polyenes, graphene, and fullerene. Behind this phenomenon is the electronic delocalisation from occupied orbitals σ, π and LP to virtual ones π *, σ * and LP* respectively. In this study we have meticulously analysed the geometrical and electronic structures by performing optimisation at high level of computation like B3LYP/6-311 + G(3df,2p) and B3LYP/LANL2DZ and electronic distribution NBO model.

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Authors and Affiliations

  1. Montréal, Québec, Canada

    Hasna Choukri

  2. Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad, Avenue My bdellah BP 2390, Marrakech, 40000, Morocco

    Hassan Chataoui, Driss Cherqaoui & Abdellah Jarid

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  1. Hasna Choukri
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  2. Hassan Chataoui
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  3. Driss Cherqaoui
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  4. Abdellah Jarid
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Correspondence to Abdellah Jarid.

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Choukri, H., Chataoui, H., Cherqaoui, D. et al. The Hyperconjugation and the Trans Bent Structure of A =A (A =C, Si,..., Pb) Double Bond, from Dimetallene A 2 H 4 to Nanosystems. Silicon 8, 455–460 (2016). https://doi.org/10.1007/s12633-015-9285-8

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  • DOI: https://doi.org/10.1007/s12633-015-9285-8

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