6533b7d3fe1ef96bd1260a41
RESEARCH PRODUCT
Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates
Lilianna ChęcińskaLiliana DobrzańskaBłażej DziukBorys OśmiałowskiKrzysztof Ejsmontsubject
crystal structureChemistrycharge transferCharge (physics)Extension (predicate logic)Crystal structureConjugated systemCondensed Matter PhysicsMolecular physicsInorganic ChemistryElectron density distributionTransfer (group theory)borininiumfluoroboratecomputational chemistryMaterials ChemistryPhysical and Theoretical Chemistrydescription
A comparative structural study of two related donor–acceptor pyridine-based BF2 complexes, namely, 3-(dimethylamino)-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C8H10BF2N3O (1), and 3-{(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C18H18BF2N3O (2), containing a dimethylamino group and either the shortest (in 1) or the longest (in 2) charge-transfer path known until now in this family of compounds, is presented. Single-crystal X-ray diffraction analysis supported by computational investigations shed more light on these systems, indicating, among other aspects, the predominance of C—H...F contacts in 1, the formation of antiparallel dimers held together by π–π interactions in both compounds, and the involvement of fused BF2-bearing rings in the charge-transfer process.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-09-10 | Acta Crystallographica Section C Structural Chemistry |