Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Detailed synthesis and crystallographic characterization of hypoxanthinium chloride monohydrate (I).
• Comparative analysis of five hypoxanthinium salts focusing on crystal packing and intermolecular interactions.
• Investigation of non-classical intermolecular interactions using Hirshfeld surface analysis.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of hypoxanthinium chloride monohydrate.
• To comparatively analyze related hypoxanthinium salts.
• To theoretically investigate the nonlinear optical (NLO) properties of hypoxanthinium derivatives.

Main Methods:

• Synthesis and X-ray crystallographic characterization.
• Hirshfeld surface and topological analyses for intermolecular interactions.
• Density Functional Theory (DFT) calculations for NLO properties using CAM-B3LYP/6-311++G(d,p).

Main Results:

• Hypoxanthinium chloride monohydrate crystallizes in the monoclinic P21/c space group.
• Comprehensive analysis of crystal packing, hydrogen bonding, and intermolecular interactions.
• DFT calculations indicate significant NLO properties, with potential for NLO material applications.

Conclusions:

• The study presents a novel hypoxanthinium chloride monohydrate structure.
• Intermolecular interactions and crystal packing were thoroughly analyzed.
• Calculated NLO properties suggest potential applications in nonlinear optical devices.