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Cocrystallization: Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals (Crystal Research and Technology 12/2019)
Publication year - 2019
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201970032
Subject(s) - synthon , cocrystal , supramolecular chemistry , crystal engineering , hydrogen bond , crystal (programming language) , nanotechnology , solvent , chemistry , explosive material , materials science , crystallography , molecule , crystal structure , computer science , stereochemistry , organic chemistry , programming language
Through cocrystallization, novel materials with tailored properties can be generated from existing materials. Most of reported studies on cocrystal formation center on the utilization of classical hydrogen bonding schemes. The requisite functional groups for such interactions are generally absent in explosives. Therefore, it is necessary to explore alternative supramolecular synthons for the explosive cocrystals. In article number 1900171, Weihua Zhu and co‐workers demonstrate the application of molecular electrostatic potential surface to predict supramolecular synthons for 1,3,5‐trinitro‐1,3,5‐triazinane (RDX)/solvent cocrystals.