Structural, surface, and computational analysis of two vitamin-B1 crystals with sulfonimide-based anions-Reference-Cited by-同舟云学术

Structural, surface, and computational analysis of two vitamin-B1 crystals with sulfonimide-based anions

Published:2021-09-20 Issue:8-10 Volume:236 Page:261-275
ISSN:2194-4946
Container-title:Zeitschrift für Kristallographie - Crystalline Materials
language:en
Short-container-title:

Author:

Bellia Sophia A.¹,Teodoro Lara I.¹,Traver Joseph¹,Guillet Gary L.²^ORCID,Zeller Matthias³,Hillesheim Patrick C.¹⁴^ORCID

Affiliation:

1. Department of Chemistry and Physics , Ave Maria University , Ave Maria , FL 34142 , USA

2. Department of Chemistry and Biochemistry , Georgia Southern University , Savannah , GA 31419 , USA

3. Department of Chemistry , Purdue University , West Lafayette , IN 47907 , USA

4. Department of Chemistry and Physics , Florida Gulf Coast University , Fort Myers , FL 33965 , USA

Abstract

Abstract Two crystals incorporating the thiamine·HCl cation and the fluorinated anion 1,3-disulfonylhexafluoropropyleneimide have been characterized via single-crystal X-ray diffraction. The host-guest interactions of thiamine with the anions are analyzed and characterized using Hirshfeld surface analysis. The cations in both structures form a dimer in the solid-state via reciprocal hydrogen bonding through the amine and hydroxyl moieties. Additional investigation into the interactions responsible for dimer formation found that the sulfur atom in the thiazolium ring interacting with several hydrogen atoms to form stabilizing interactions. These interactions in the dimer are further analyzed using reduced density gradient analysis and the results are correlated to the fingerprint plots derived from the Hirshfeld surfaces. Moreover, specific interactions are observed from the cyclical anions, with both the fluorine and sulfonyl oxygen atoms participating in bridging interactions, displaying the diverse host-guest properties of thiamine.

Publisher

Walter de Gruyter GmbH

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science

Link

https://www.degruyter.com/document/doi/10.1515/zkri-2021-2040/pdf

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