2023
DOI: 10.3390/pharmaceutics15030878
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Supramolecular Organization in Salts of Riluzole with Dihydroxybenzoic Acids—The Key Role of the Mutual Arrangement of OH Groups

Abstract: Intermolecular interactions, in particular hydrogen bonds, play a key role in crystal engineering. The ability to form hydrogen bonds of various types and strengths causes competition between supramolecular synthons in pharmaceutical multicomponent crystals. In this work, we investigate the influence of positional isomerism on the packing arrangements and the network of hydrogen bonds in multicomponent crystals of the drug riluzole with hydroxyl derivatives of salicylic acid. The supramolecular organization of… Show more

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Cited by 7 publications
(7 citation statements)
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“…Identification of non-covalent interactions in molecular crystals typically rests on the analysis of periodic (crystalline) electron density. 68–70 Bond critical point (BCP) localization 71 is sufficient to identify intermolecular H-bonds but not other non-covalent interactions due to their different nature. 72 Therefore, reduced density gradient (RDG) was used to identify the dioxygen–halogen bonding in crystals 1–3 and 6 .…”
Section: Resultsmentioning
confidence: 99%
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“…Identification of non-covalent interactions in molecular crystals typically rests on the analysis of periodic (crystalline) electron density. 68–70 Bond critical point (BCP) localization 71 is sufficient to identify intermolecular H-bonds but not other non-covalent interactions due to their different nature. 72 Therefore, reduced density gradient (RDG) was used to identify the dioxygen–halogen bonding in crystals 1–3 and 6 .…”
Section: Resultsmentioning
confidence: 99%
“…Details of DFT calculations, Bader analysis of periodic electron density, and estimates of non-covalent interaction energies can be found elsewhere. 69,70…”
Section: Resultsmentioning
confidence: 99%
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“…Bader analysis of the crystalline wave function was performed using Topond14 . The calculation methodology is presented elsewhere …”
Section: Methodsmentioning
confidence: 99%
“…39 The calculation methodology is presented elsewhere. 40 Transfer Integrals and Their Vibrational Modulation. The transfer integrals J mn were calculated using the dimer projection method (DIPRO).…”
Section: ■ Methodsmentioning
confidence: 99%