From Binary to Higher-Order Organic Cocrystals: Design Principles and Performance Optimization

Area of Science:

• Materials Science
• Organic Chemistry
• Crystallography

Background:

• Organic cocrystals, especially higher-order structures, are gaining attention for tunable properties.
• Binary cocrystals utilize interactions like π-π stacking and hydrogen bonding for controlled packing and optoelectronics.
• Higher-order cocrystals (3+ components) offer increased complexity and functional diversity.

Purpose of the Study:

• To explore the evolution from binary to higher-order organic cocrystals.
• To highlight strategies for synthesizing advanced cocrystal structures.
• To discuss the potential applications and challenges of higher-order cocrystals.

Main Methods:

• Review of synthesis strategies including homologation, hierarchical interactions, and Synthon Aufbau Modules.
• Analysis of intermolecular interactions governing cocrystal formation.
• Exploration of computational methods like deep learning for cocrystal prediction.

Main Results:

• Demonstration of precise control over molecular packing and optoelectronic properties in binary cocrystals.
• Facilitation of complex and diverse functionalities through higher-order cocrystal design.
• Identification of key applications in deep learning, drug design, organic solar cells, and NIR-II photothermal conversion.

Conclusions:

• Higher-order organic cocrystals represent a significant advancement over binary systems.
• Successful synthesis and application depend on overcoming challenges in molecular screening, ratio optimization, scalability, and stability.
• Further research into higher-order cocrystals is crucial for unlocking their full potential in advanced material applications.