Barbara M.T.C. Peluzo , Filippo Bodo , Lida Aeindartehran , Tomče Runčevski , Elfi Kraka
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引用次数: 0
Abstract
Cocrystals are of tremendous significance for the pharmaceutical industry, due to their favorable properties when compared to their salt analogs. The pK rule, commonly used in the identification of a cocrystal, meets shortcomings in the 0 pK 3 range, where salts and cocrystals ought to emerge. In this project, we probed the salt vs. cocrystal nature, using the strength of hydrogen bondings through the local mode analysis, in the case example of the product formed between thiobendazole and fumaric acid. Moreover, we employed a topological analysis of the electronic density to quantify the covalency of such interactions.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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