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RESEARCH PRODUCT
The Se … Hal halogen bonding: Co-crystals of selenoureas with fluorinated organohalides
Maria V. ChernyshevaXin DingMatti HaukkaJ. Mikko Rautiainensubject
Halogen bondSelenoureachemistry.chemical_element02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesAcceptorSulfur0104 chemical sciencesElectronic Optical and Magnetic MaterialsInorganic ChemistryCrystallographychemistry.chemical_compoundchemistryThioureaHalogenMaterials ChemistryCeramics and CompositesPhysical and Theoretical Chemistry0210 nano-technologySeleniumdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-03-01 | Journal of Solid State Chemistry |