Work

Thiabendazole: Fumaric acid as a case study on the salt cocrystal continuum: A local vibrational mode perspective

Year: 2024

Type: article

Abstract: Cocrystals are of tremendous significance for the pharmaceutical industry, due to their favorable properties when compared to their salt analogs. The Δ pK a rule, commonly used in the identification of a cocrystal, meets shortcomings in the 0 ≤ Δ pK a ≤ 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. • Quantification of H bonds in binary crystals via local vibrational mode theory. • Application of QTAIM in the assessment of H bonds covalency in molecular crystals. • Distinction between salt and cocrystal through local vibrational mode theory.

Source: Chemical Physics Letters

DOI: 10.1016/j.cplett.2024.141772

Authors: Barbara M.T.C. Peluzo, Filippo Bodo, Lida Aeindartehran, Tomče Runčevski, Elfi Kraka

Institutions: Southern Methodist University, University of Turin

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,170

Funders: National Science Foundation, Welch Foundation, Southern Methodist University