Search results for "stacking"
showing 10 items of 215 documents
Controlled Self-Assembly of Electron Donor Nanotubes
2009
We employ a combination of urea-urea hydrogen bonds and pi-pi stacking interactions to obtain soluble self-assembled nanotubes decorated with electron-donor TTF derivatives on the periphery. We have investigated the structure and stability of the nanotubes with a combination of experiments and high-level DFT calculations. We also demonstrate that the association process can be controlled by changes in the hydrogen-bonding ability of the solvent and electrochemically.
The Use of Polyoxometalates in the Design of Layer‐Like Hybrid Salts Containing Cationic Mn 4 Single‐Molecule Magnets
2013
Herein, we describe the combination of polyoxometalates (POMs) with a polynuclear metallic cluster Mn4 {Mn4 = [Mn4(OAc)2(pdmH)6]2+, (pdmH = deprotonated pyridine-2,6-dimethanol; C7H8NO2)} for the construction of ionic crystals with layered architectures. Choosing a POM with the appropriate charge and size not only allows for the fine tuning of the stacking periodicity, but it also allows modifying the in-plane packing motif and density of the cationic metallic clusters. The isolation of differently layered hybrid crystals with the same Mn4 single-molecule-magnet (SMM) system allowed for the direct comparison of the magnetic properties of such materials. The variation of the slow relaxation …
Two (E)-2-({[4-(dialkylamino)phenyl]imino}methyl)-4-nitrophenols.
2012
The slow evaporation of analytical NMR samples resulted in the formation of crystals of (E)-2-({[4-(dimethylamino)phenyl]imino}methyl)-4-nitrophenol, C15H15N3O3, (I), and (E)-2-({[4-(diethylamino)phenyl]imino}methyl)-4-nitrophenol, C17H19N3O3, (II). Despite the small structural difference between these twoN-salicylideneaniline derivatives, they show different space groups and diverse molecular packing. The molecules of both compounds are close to being planar due to an intramolecular O—H...N hydrogen bond. The 4-alkylamino-substituted benzene ring is inclined at an angle of 13.44 (19)° in (I) and 2.57 (8)° in (II) with respect to the 4-nitro-substituted phenol ring. Only very weak intermole…
Synthesis and Physicochemical Characterization of Bis(macrocycles) Involving a Porphyrin and a meso ‐Substituted Corrole – X‐ray Crystal Structure of…
2005
A very efficient, simple synthesis of face-to-face porphyrin–corrole free-bases bearing substituents at the meso positions of the corrole ring is reported. Starting from the (porphyrin–aldehyde)zinc species 1Zn, porphyrin–corrole free-bases (3M, 3C) are obtained in two steps, in fairly good yields (40–43 %), compared to 11 steps for their corrole β-pyrrole-substituted counterparts. Moreover, the possibility to directly synthesize the free-base (porphyrin–corrole)cobalt complex (5M or 5C) allows for the further preparation of heterodimetallic derivatives. Crystals of the bis(pyridine) adduct of 5M have been grown; the molecular structure clearly shows that the two pyridine molecules are coor…
Synthesis and structural characterisation of bulky heptaaromatic (hetero)aryl o-substituted s-aryltetrazines
2020
An expedient two-step synthesis produces in good yield polyaromatic heptacyclic (hetero)arylated o-substituted s-aryltetrazines (s-Tz) directly from diphenyl s-tetrazine. This methodology overcomes the steric limitations of classical Pinner-like syntheses encountered for o-functionalized s-Tz. A single step palladium-catalyzed N-directed C–H bond tetrahalogenation is followed by a Pd-catalyzed Suzuki (hetero)arylation that is achieved simultaneously on four sites. The single crystal X-ray diffraction structure of the resulting typical polyaromatic heptacyclic aromatic compound 3,6-bis(2,6-diphenyl)-1,2,4,5-tetrazine (3) is analyzed, together with R-functionalized peripheral phenyl derivativ…
Stacking of Sterically Congested Trifluoromethylated Aromatics in their Crystals – The Role of Weak F···π or F···F Contacts
2020
European journal of organic chemistry : EurJOC 2020(38), 6073-6077 (2020). doi:10.1002/ejoc.202001008
Energy interactions in amyloid-like fibrils from NNQQNY.
2014
We use large-scale MP2 calculations to analyze the interactions appearing in amyloid fibers, which are difficult to determine experimentally. To this end, dimers and trimers of the hexapeptide NNQQNY from the yeast prion-like protein Sup35 were considered as model systems. We studied the energy interactions present in the three levels of organization in which the formation of amyloid fibrils is structured. The structural changes in the hydrogen bonds were studied too. It was found that the most energetic process is the formation of the β-sheet, which is equally due to both hydrogen bonds and van der Waals interactions. The aromatic rings help stabilize these aggregates through stacking of t…
Tunable Spin-Crossover Behavior of the Hofmann-like Network {Fe(bpac)[Pt(CN) 4 ]} through Host-Guest Chemistry
2013
A study of the spin-crossover (SCO) behavior of the tridimensional porous coordination polymer {Fe(bpac)[Pt(CN)4]} (bpac=bis(4-pyridyl) acetylene) on adsorption of different mono- and polyhalobenzene guest molecules is presented. The resolution of the crystal structure of {Fe(bpac)[Pt(CN) 4]}A?G (G=1,2,4-trichlorobenzene) shows preferential guest sites establishing I?A?A?A?I? stacking interactions with the host framework. These host-guest interactions may explain the relationship between the modification of the SCO behavior and both the chemical nature of the guest molecule (electronic factors) and the number of adsorbed molecules (steric factors). Copyright © 2013 WILEY-VCH Verlag GmbH & …
Strain-Controlled Giant Magnetoresistance in Spin Valves Grown on Shape Memory Alloys
2019
We report a strain-mediated giant magnetoresistance (GMR) in spin valves (SPVs) grown on shape memory alloys (SMAs). The SPVs with a stacking structure of Al2O3/Co90Fe10/Cu/Co90Fe10/IrMn/Pt were de...
Dual-Mode Chiral Self-Assembly of Cone-Shaped Subphthalocyanine Aromatics
2020
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.0c07291