Exploring the Co-Crystallization Landscape of One-Dimensional Coordination Polymers Using a Molecular Electrostatic Potential-Driven Approach

The ability of coordination polymers (CPs) to form multicomponent heteromeric materials, where the key structural features of the parent CP are retained, has been explored via molecular electrostatic potential-driven co-crystallization technol-ogies. Thirteen co-formers presenting hydrogen-bond donors activated through a variety of electron-withdrawing functionalities were employed, and the extent of activation was evaluated using molecular electrostatic potential values. Attempted co-crystalliza-tions of the seven most promising co-formers with a family of nine CPs ([CdX'(2)(X-pz)(2)](n); X' = I, Br, and Cl; X = I, Br, and Cl) resulted in six successf u l outcomes; all four of the structurally characterized compounds displayed the intended hydrogen bond . The rationalization of the main structural features revealed that strict structural and electrostatic requirements were imposed on effective co-formers; only co-formers with highly activated hydrogen-bond donors, and with a 1,4-orientation of electron-withdraw i n g moieties bearing effective acceptor sites, were successfully implemented into the three-dimensional architectures composed of one-dimensional building units of CPs.

Automated summary

The ability of coordination polymers (CPs) to form multicomponent heteromeric materials, where the key structural features of the parent CP are retained, has been explored. Molecular electrostatic potential-driven co-crystallization technologies were used to investigate the activation of hydrogen-bond donors in thirteen co-formers. Successful co-crystallization was observed in six out of the nine CPs tested, and the main structural features necessary for effective co-formers were identified.