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• W3094811002 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." @default.
• W3094811002 created "2020-11-09" @default.
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• W3094811002 date "2020-10-29" @default.
• W3094811002 modified "2023-09-23" @default.
• W3094811002 title "Hybrid Boron-Carbon Chemistry" @default.
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• W3094811002 doi "https://doi.org/10.3390/molecules25215026" @default.
• W3094811002 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7672580" @default.
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• W3094811002 hasPublicationYear "2020" @default.
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