A1 Journal article (refereed)
The Se∙∙∙Hal halogen bonding : co-crystals of selenoureas with fluorinated organohalides (2021)
Chernysheva, Maria V.; Rautiainen, J. Mikko; Ding, Xin; Haukka, Matti (2021). The Se∙∙∙Hal halogen bonding : co-crystals of selenoureas with fluorinated organohalides. Journal of Solid State Chemistry, 295, 121930. DOI: 10.1016/j.jssc.2020.121930
JYU authors or editors
Publication details
All authors or editors: Chernysheva, Maria V.; Rautiainen, J. Mikko; Ding, Xin; Haukka, Matti
Journal or series: Journal of Solid State Chemistry
ISSN: 0022-4596
eISSN: 1095-726X
Publication year: 2021
Volume: 295
Article number: 121930
Publisher: Elsevier
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1016/j.jssc.2020.121930
Open Access: Publication channel is not openly available
Abstract
Synthesis and structural characterization of binary co-crystals 1–4 is reported in the present paper. Selenourea and 1,1-dimethylselenourea were used as selenium-containing halogen bond (XB) acceptors and iodopentafluorobenzene (IPFB), 1,4-diiodotetrafluorobenzene (1,4-DIFB) and 1,4-dibromotetrafluorobenzene (1,4-DBrFB) as XB donors. A comparative analysis of the similar binary co-crystals of selenourea and thiourea with a halogen donor revealed that Se … Hal halogen bonds are up to 13.12% shorter than the sum of vdW radii, while in case of S … Hal halogen bonds this value is 11.4%. Therefore, selenium tends to form stronger bonds with halogens than sulfur does. Comparisons of XB interaction energies, Hirschfeld and QTAIM analyses of the Se and S systems supported this observation that selenium based XB acceptor results in slightly stronger Ch⋅⋅⋅Hal halogen bonding.
Keywords: crystals; chemical bonds; selenium; halogens; organic compounds
Free keywords: halogen bond; selenium; selenourea; thiourea
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Ministry reporting: Yes
Preliminary JUFO rating: 1