tert-Butyl-dimethyl-silanol hemihydrate

Area of Science:

• Crystal chemistry
• Solid-state chemistry
• Materials science

Background:

• Silanols are organosilicon compounds with a silicon-–oxygen–hydrogen group.
• Understanding the crystal structure of silanols is crucial for predicting their chemical behavior and applications.
• Water molecules can co-crystallize with organic compounds, influencing their structural and physical properties.

Purpose of the Study:

• To determine the crystal structure of the title silanol compound.
• To investigate the hydrogen bonding interactions within the crystal lattice.
• To analyze the atomic-level arrangement and disorder in the silanol-water complex.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of bond lengths, bond angles, and intermolecular interactions was performed.

Main Results:

• The asymmetric unit contains two silanol molecules and one water molecule.
• Evidence of hydrogen bonding was observed between the silanol and water molecules.
• The hydrogen atoms of both the silanol hydroxyl groups and the water molecule are disordered over two positions with equal occupancy.

Conclusions:

• The crystal structure provides detailed insights into the packing and intermolecular forces in this silanol-water system.
• The observed hydrogen bonding network and atomic disorder are key features of the compound's solid-state structure.
• This structural information is fundamental for further studies on the reactivity and potential applications of this silanol.