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ABSTRACT:
SUBMITTER: Oliva-Enrich JM
PROVIDER: S-EPMC7672580 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Oliva-Enrich Josep M JM Alkorta Ibon I Elguero José J
Molecules (Basel, Switzerland) 20201029 21
The recently proved one-to-one structural equivalence between a conjugated hydrocarbon C<i><sub>n</sub></i>H<i><sub>m</sub></i> and the corresponding borane B<i><sub>n</sub></i>H<i><sub>m</sub></i><sub>+<i>n</i></sub> is applied here to hybrid systems, where each C=C double bond in the hydrocarbon is consecutively substituted by planar B(H<sub>2</sub>)B moieties from diborane(6). Quantum chemical computations with the B3LYP/<i>cc</i>-pVTZ method show that the structural equivalences are maintain ...[more]