Aqua-tri-fluorido-boron-1,3-dioxolan-2-one (1/2)

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Inorganic Chemistry

Background:

• Boron trifluoride (BF3) is a Lewis acid, and its hydrate forms superacidic species.
• Organic carbonates like ethylene carbonate are versatile solvents and building blocks.
• Co-crystallization is a strategy to modify material properties.

Purpose of the Study:

• To determine the crystal structure of the co-crystal formed between BF3 hydrate and ethylene carbonate.
• To investigate the intermolecular interactions, particularly hydrogen bonding, within this co-crystal.
• To characterize a novel crystalline material involving a superacidic species and an organic carbonate.

Main Methods:

• Low-temperature single-crystal X-ray diffraction was employed for crystal structure determination.
• The crystal system and space group were identified as orthorhombic P212121.
• The asymmetric unit composition and hydrogen bonding network were analyzed.

Main Results:

• The co-crystal structure of BF3H2O·2OC(OCH2)2 was successfully elucidated.
• The asymmetric unit contains one BF3H2O molecule and two ethylene carbonate molecules.
• O-H⋯O=C hydrogen bonds were observed, linking the components within the crystal lattice.

Conclusions:

• The crystal structure represents an interesting example of a superacidic BF3H2O species co-crystallized with ethylene carbonate.
• The hydrogen bonding network plays a crucial role in stabilizing the co-crystal structure.
• This work contributes to the understanding of co-crystal formation involving Lewis acidic species and organic carbonates.