Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 23, Issue 23, Pages -Publisher
MDPI
DOI: 10.3390/ijms232314973
Keywords
seleniumMIDLINE HORIZONTAL ELLIPSIS pi interactions; noncovalent interactions; chalcogen heterocycles; chalcogen bonding
Funding
- RUDN University Strategic Academic Leadership Program [MICIU/AEI/10.13039/501100011033]
- Ministry of Education and Science of the Russian Federation [PID2020-115637GB-I00]
- Ministerio de Ciencia, Investigacion y Universidades/Agencia Estatal de Investigacion of Spain
- FEDER funds
- [025238-2-174]
- [075-03-2020-223 (FSSF-2020-0017)]
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In this study, supramolecular dimerization of benzylic-substituted 1,2,4-selenodiazolium salts was successfully achieved, and the chalcogen bonding interactions were extensively investigated. The findings revealed the crucial role of selenium...pi contacts in supramolecular dimers.
The series of benzylic-substituted 1,2,4-selenodiazolium salts were prepared via cyclization reaction between 2-pyridylselenyl chlorides and nitriles and fully characterized. Substitution of the Cl anion by weakly binding anions promoted the formation supramolecular dimers featuring four center Se2N2 chalcogen bonding and two antiparallel selenium ... pi interactions. Chalcogen bonding interactions were studied using density functional theory calculations, molecular electrostatic potential (MEP) surfaces, the quantum theory of atoms-in-molecules (QTAIM), and the noncovalent interaction (NCI) plot. The investigations revealed fundamental role of the selenium ... pi contacts that are stronger than the Se ... N interactions in supramolecular dimers. Importantly, described herein, the benzylic substitution approach can be utilized for reliable supramolecular dimerization of selenodiazolium cations in the solid state, which can be employed in supramolecular engineering.
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