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

被引：0

作者：

Peluzo, Barbara M. T. C. ^{[1
]}

Bodo, Filippo ^{[1
,2
]}

Aeindartehran, Lida ^{[1
]}

Runcevski, Tomce ^{[1
]}

Kraka, Elfi ^{[1
]}

机构：

[1] Southern Methodist Univ, Chem Dept, 3215 Daniel Ave, Dallas, TX 75275 USA

[2] Univ Torino, Dipartimento Chim, Via Pietro Giuria 7, I-10125 Turin, TO, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2025年 / 860卷

基金：

美国国家科学基金会;

关键词：

Fumaric acid; Thiabendazole; Cocrystals; Local vibrational modes; ELECTRON-DENSITY ANALYSIS; QUANTUM-THEORY; CRYSTALS; SPECTRA; ATOMS;

D O I：

10.1016/j.cplett.2024.141772

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cocrystals are of tremendous significance for the pharmaceutical industry, due to their favorable properties when compared to their salt analogs. The dpKa rule, commonly used in the identification of a cocrystal, meets shortcomings in the 0 <= dpKa <= 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.

引用

页数：6

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