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Hybrid Boron-Carbon Chemistry.

ABSTRACT: The recently proved one-to-one structural equivalence between a conjugated hydrocarbon CnHm and the corresponding borane BnHm+n is applied here to hybrid systems, where each C=C double bond in the hydrocarbon is consecutively substituted by planar B(H2)B moieties from diborane(6). Quantum chemical computations with the B3LYP/cc-pVTZ method show that the structural equivalences are maintained along the substitutions, even for non-planar systems. We use as benchmark aromatic and antiaromatic (poly)cyclic conjugated hydrocarbons: cyclobutadiene, benzene, cyclooctatetraene, pentalene, benzocyclobutadiene, naphthalene and azulene. The transformation of these conjugated hydrocarbons to the corresponding boranes is analyzed from the viewpoint of geometry and electronic structure.

SUBMITTER: Oliva-Enrich JM

PROVIDER: S-EPMC7672580 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Hybrid Boron-Carbon Chemistry.

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 CnHm and the corresponding borane BnHm+n is applied here to hybrid systems, where each C=C double bond in the hydrocarbon is consecutively substituted by planar B(H2)B moieties from diborane(6). Quantum chemical computations with the B3LYP/cc-pVTZ method show that the structural equivalences are maintain ...[more]

PMID: 33138268

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