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Hybrid Boron-Carbon Chemistry
Josep M Oliva-Enrich1, Ibon Alkorta2, José Elguero2
1Instituto de Química-Física "Rocasolano" (CSIC), Serrano 119, E-28006 Madrid, Spain.
Molecules (Basel, Switzerland)
|November 3, 2020
Summary
Structural equivalence between conjugated hydrocarbons and boranes is extended to hybrid systems. Quantum chemical computations confirm this equivalence is maintained during substitutions in aromatic and antiaromatic polycyclic systems.
Area of Science:
- Inorganic Chemistry
- Organic Chemistry
- Computational Chemistry
Background:
- A one-to-one structural equivalence has been established between conjugated hydrocarbons (CH) and corresponding boranes (BH+).
- This equivalence provides a framework for understanding electronic structures and bonding in related systems.
Purpose of the Study:
- To apply the established CH-BH+ structural equivalence to hybrid systems.
- To investigate the substitution of carbon-carbon double bonds with borane moieties.
- To analyze the geometric and electronic structure transformations in aromatic and antiaromatic polycyclic systems.
Main Methods:
- Utilizing quantum chemical computations with the B3LYP/cc-pVTZ method.
- Applying the established structural equivalence to hybrid systems.
- Benchmarking with various (poly)cyclic conjugated hydrocarbons, including cyclobutadiene, benzene, and naphthalene.
Main Results:
- The structural equivalence between hydrocarbon and borane moieties is maintained during consecutive substitutions.
- This equivalence holds true even for non-planar hybrid systems.
- Geometric and electronic structure analyses reveal insights into the transformation of conjugated systems.
Conclusions:
- The established structural equivalence is a robust principle applicable to complex hybrid systems.
- This study extends the understanding of bonding and structure in conjugated organic and inorganic frameworks.
- The findings provide a new perspective on the design and properties of novel hybrid materials.
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