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Open AccessFeature PaperArticle

Hybrid Boron-Carbon Chemistry

1
Instituto de Química-Física “Rocasolano” (CSIC), Serrano 119, E-28006 Madrid, Spain
2
Instituto de Quimica Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Ashok Kakkar
Molecules 2020, 25(21), 5026; https://doi.org/10.3390/molecules25215026
Received: 18 September 2020 / Revised: 23 October 2020 / Accepted: 26 October 2020 / Published: 29 October 2020
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. View Full-Text
Keywords: boron; conjugated hydrocarbon; isoelectronic molecule; electronic structure; quantum chemistry; singlet-triplet gap boron; conjugated hydrocarbon; isoelectronic molecule; electronic structure; quantum chemistry; singlet-triplet gap
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MDPI and ACS Style

Oliva-Enrich, J.M.; Alkorta, I.; Elguero, J. Hybrid Boron-Carbon Chemistry. Molecules 2020, 25, 5026.

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