Hirshfeld surface analysis of two new phosphorothioic triamide structures

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Materials Science

Background:

• Phosphorothioic triamides are versatile compounds with potential applications in various fields.
• Understanding intermolecular interactions is crucial for designing materials with specific properties.
• Hirshfeld surface analysis provides detailed insights into crystal packing and interactions.

Purpose of the Study:

• To analyze the intermolecular interactions in two novel phosphorothioic triamide structures.
• To investigate the role of hydrogen bonding and other interactions in crystal packing.
• To compare the interaction patterns between the two studied compounds.

Main Methods:

• Synthesis and single-crystal X-ray diffraction of two phosphorothioic triamide derivatives.
• Hirshfeld surface analysis and two-dimensional fingerprint plots to quantify intermolecular interactions.
• Detailed examination of hydrogen bonding (N-H···S, N-H···N, N-H···Cl) and other contacts (H···H, C···H).

Main Results:

• Structure (I) forms a six-molecule aggregate via N-H···S and N-H···N hydrogen bonds.
• Structure (II) forms a 2D array through N-H···S and N-H···Cl hydrogen bonds, featuring unique donor/acceptor roles.
• H···H interactions are the most abundant in both structures, followed by C···H/H···C and hydrogen bonds.

Conclusions:

• Hirshfeld surface analysis effectively characterizes intermolecular interactions in phosphorothioic triamides.
• The studied compounds exhibit distinct packing motifs driven by specific hydrogen bonding patterns.
• Understanding these interactions provides a basis for the rational design of new functional materials.