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

Journal: Angewandte Chemie (International ed. in English)
Published Date: Jun 16, 2025

Abstract

Organic cocrystals, particularly the evolution from binary to higher-order structures, have garnered considerable attention due to their tunable intermolecular interactions and unique material properties. Binary cocrystals, formed through π-π stacking, charge transfer, and hydrogen/halogen bonding, allow for precise control over molecular packing and enhanced optoelectronic properties. In contrast, higher-order cocrystals, incorporating three or more components, enable greater complexity and functional diversity. Strategies such as homologation via isostructural substitution, hierarchical intermolecular interactions, and long-range Synthon Aufbau Modules facilitate the synthesis of these advanced materials. The shift toward higher-order cocrystals paves the way for novel applications in fields such as deep learning for cocrystal prediction, drug design, organic solar cells, and NIR-II photothermal conversion. However, challenges related to molecular screening, ratio optimization, scalable synthesis, and long-term stability remain critical hurdles for the broader implementation of these materials in practical applications.

Authors

  • Jia-Hao Jiang
    School of Chemistry and Life Sciences, Suzhou University of Science and Technology, Suzhou Jiangsu, 215009, P.R. China.
  • Shuai Zhao
    Xi'an Medical University, Xi'an Shaanxi, 710068, P.R.China.
  • Yanqiu Sun
    School of Chemistry and Life Sciences, Suzhou University of Science and Technology, Suzhou, Jiangsu, 215009, China.
  • Xue-Dong Wang
    Hepatopancreatobiliary Center, Beijing Tsinghua Changgung Hospital, Beijing 102218, China. wxda01026@btch.edu.cn.

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