Diisopropyl-ammonium thio-cyanate

Area of Science:

• Crystallography
• Solid-state chemistry
• Molecular interactions

Background:

• Understanding the self-assembly of molecular salts is crucial for designing new materials.
• Hydrogen bonding plays a significant role in determining crystal structures and material properties.

Purpose of the Study:

• To elucidate the crystal structure of the molecular salt C(6)H(16)N(+)·NCS(-).
• To investigate the hydrogen bonding network within the crystal lattice.
• To describe the resulting supramolecular architecture.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding geometries and distances.

Main Results:

• The molecular salt C(6)H(16)N(+)·NCS(-) was characterized.
• The cation, C(6)H(16)N(+), exhibits approximate local twofold rotation symmetry.
• A detailed hydrogen bonding network was identified, with NH atoms of the cation interacting with both N and S atoms of the thiocyanate anion (NCS(-)).
• These interactions result in the formation of [001] chains of alternating cations and anions.

Conclusions:

• The crystal structure is stabilized by a specific hydrogen bonding pattern between the cation and anion.
• The observed [001] chain formation is a direct consequence of the identified hydrogen bonds.
• This structural motif provides insights into the self-assembly principles of related molecular salts.