77Se Solid-State NMR Investigation of Selenium Chemical Shift Tensors of Chalcogen Bonds in Selenadiazole Cocrystals

被引:0
|
作者
Georges, Tristan [1 ,2 ,3 ]
Beaudoin, Jacynthe [1 ,2 ]
Rahman, Mubassira [1 ,2 ]
Nari, Alireza [1 ,2 ]
Ovens, Jeffrey S. [1 ,2 ]
Bryce, David L. [1 ,2 ]
机构
[1] Univ Ottawa, Ctr Catalysis Res & Innovat, Dept Chem & Biomol Sci, Ottawa, ON K1N 6N5, Canada
[2] Univ Ottawa, Nexus Quantum Technol, Ottawa, ON K1N 6N5, Canada
[3] Ecole Polytech Fed Lausanne, Lab Magnet Resonance, Lausanne, Switzerland
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2025年 / 129卷 / 11期
基金
加拿大自然科学与工程研究理事会;
关键词
CENTER-DOT-N; PHARMACEUTICAL COCRYSTALS; MAGNETIC-RESONANCE; HALOGEN; SE; CL; DIFFRACTION; DEFINITION; CRYSTALS; DENSITY;
D O I
10.1021/acs.jpcc.4c07712
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
This study focuses on 3,4-dicyano-1,2,5-selenadiazole and substituted 2,1,3-benzoselenadiazole-based cocrystals synthesized via mechanochemical methods and characterized by a combination of X-ray diffraction and solid-state NMR spectroscopy. Eight new single-crystal structures are reported, revealing a variety of chalcogen bond (ChB) geometries and binding motifs that are found to promote low-dimensional molecular architectures. We find that 77Se isotropic chemical shifts follow exponential decay or growth trends along with the ChB length, while also depending on the electrostatic contribution of the ChB donor. These trends are shown to be governed by changes to the intermediate selenium chemical shift tensor component, delta 22. Such behavior is further exploited to estimate ChB lengths in compounds unsuitable for single-crystal structure determination. This methodology highlights the utility of solid-state NMR as a powerful alternative for probing ChB interactions, particularly in systems where traditional crystallographic techniques are not applicable. The results offer critical physical insights into the origins of the selenium chemical shift tensors of ChB-based materials.
引用
收藏
页码:5483 / 5492
页数:10
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