OCBBCO: a neutral molecule with some boron-boron triple bond character

Area of Science:

• Inorganic Chemistry
• Quantum Chemistry
• Spectroscopy

Background:

• Boron compounds typically lack multiple bonds due to boron's electron deficiency.
• The synthesis and characterization of molecules with boron-boron multiple bonds remain a significant challenge in chemistry.

Purpose of the Study:

• To report the experimental and theoretical evidence for a novel neutral molecule containing a boron-boron multiple bond.
• To characterize the structure and bonding of the OCBBCO molecule.

Main Methods:

• Matrix isolation infrared spectroscopy was employed for experimental characterization.
• Quantum chemical calculations were performed to investigate the electronic structure and bonding properties.

Main Results:

• Experimental evidence confirmed the formation of the neutral OCBBCO molecule.
• Theoretical calculations revealed a linear singlet ground state with a notably short boron-boron bond, indicating triple bond character.

Conclusions:

• The study presents the first evidence of a neutral molecule with significant boron-boron triple bond character.
• This discovery expands the known chemistry of boron and provides insights into the formation of multiple bonds in electron-deficient elements.