6533b83afe1ef96bd12a77c9
RESEARCH PRODUCT
Crystalline self-assembly induced by aromatic edge-to-face interactions: the crystal structure of 2,6,6,10-tetrabenzyl-2,10-diaza-6-azonia[11]paracyclophane bromide
Enrique García-españaSantiago V. LuisJuan C. FriasMichael BolteM. Isabel BurgueteJuan F. Miravetsubject
ChemistryOrganic ChemistryIntermolecular forceSolid-stateCrystal structureBiochemistryCrystalMolecular dynamicschemistry.chemical_compoundCrystallographyBromideDrug DiscoverySelf-assemblyConformational isomerismdescription
The crystal structure of 2,6,6,10-tetrabenzyl-2,10-diaza-6-azonia[11]paracyclophane bromide reveals several intermolecular aromatic edge-to-face interactions which are important in the three-dimensional growing of the crystalline structure. Molecular dynamics and semiempirical studies indicate that the conformer found in the crystal is not the most stable in solution confirming the important role that edge-to-face interactions play in the structural arrangement found in the solid state.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-05-01 | Tetrahedron |