A1 Journal article (refereed)
The S … Hal and Se … Hal chalcogen bonding in a series of thiourea, selenourea and their derivatives (2021)

Chernysheva, M. V., & Haukka, M. (2021). The S … Hal and Se … Hal chalcogen bonding in a series of thiourea, selenourea and their derivatives. Journal of Solid State Chemistry, 293, Article 121759. https://doi.org/10.1016/j.jssc.2020.121759

JYU authors or editors

Publication details

All authors or editors: Chernysheva, Maria V.; Haukka, Matti

Journal or series: Journal of Solid State Chemistry

ISSN: 0022-4596

eISSN: 1095-726X

Publication year: 2021

Volume: 293

Article number: 121759

Publisher: Elsevier BV

Publication country: Netherlands

Publication language: English

DOI: https://doi.org/10.1016/j.jssc.2020.121759

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/72236

Abstract

The chalcogen bonding (ChB) in a series of thiourea, selenourea and their derivatives has been investigated in the present paper. Thus, selenourea and dimethylselenourea undergo dimerization and trimerization processes in the presence of various halogen species (1–5). Selenourea and dimethylselenourea form trimers 3–4 in the presence of lighter halogens (chlorine and bromine) through Se⋯Se chalcogen bonding. When moving to heavier halogen (iodine), the dimers 1–2 are formed. Thiourea and its derivatives also tend to make very strong S⋯S bonds and form dimers in the case of lighter halogens chlorine and bromine (compounds 6–7). However, the monomers separated by the iodine species are formed upon interaction with iodine via very strong S⋯I bonding (compounds 9–12). Furthermore, among all the crystal structures of 1–12, only iodine cations I+ in 10 and 12 act as electron density acceptors, while in the remaining compounds 1–9 and 11 halogen species act as electron density donors.

Keywords: chemistry; halogens; chemical bonds; chlorine; iodine; bromine

Free keywords: chalcogen bonding; halogen; selenourea; thiourea

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2021

JUFO rating: 1