Search results for "molecule"
showing 10 items of 5162 documents
Small Organic Molecules and Higher Homologs
2012
An Open-Shell Coronoid with Hybrid Chichibabin-Schlenk Conjugation.
2021
A hexaradicaloid molecule with alternating Kekule and non-Kekule connectivities between adjacent spin centers was obtained by fusing two conjugation motifs in Chichibabin and Schlenk hydrocarbons into a coronoid structure. 1 H NMR, ESR, and SQUID experiments and computational analyses show that the system has a singlet ground state with a significant hexaradicaloid character (γ0 =0.826, γ1 =γ2 =0.773). It has multiple thermally accessible high-spin states (up to the septet), with uniform energy gaps of ca 1.0 kcal mol-1 between consecutive multiplicities. In line with its open-shell character, the coronoid has a small electronic band gap (ca. 0.8 eV) and undergoes two consecutive one-electr…
Magnetic alignment of aliphatic lamellae
1993
Abstract Magnetic alignment of mesophases is normally only considered possible when the molecule contains an aromatic ring system. In this paper we report on the mesomorphous behaviour of a polyalkylacrylate resin with average sidechain length 22 and the alignment of its lamellae in cast films by annealing in a strong magnetic field.
Optical absorption of magnesia-supported gold clusters and nanoscale catalysts: Effects due to the support, clusters, and adsorbants
2005
Polarization-resolved optical spectra of magnesia-supported gold clusters ${\mathrm{Au}}_{N}∕\mathrm{Mg}\mathrm{O}$ $(N=1,2,4,8)$, bound at a surface color center ${F}_{s}$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical lines for $N=1,2$ are dominated by transitions that involve strong hybridization between gold and ${F}_{s}$ states whereas for $N=4,8$ intracluster transitions dominate. The theoretical optical spectra are sensitive to cluster structure and adsorbants (here CO and ${\mathrm{O}}_{2}$ molecules on ${\mathrm{Au}}_{8}∕{F}_{s}@\mathrm{Mg}\mathrm{O}$) which suggests polarization-resolved optical spectroscopy as a powerful tool t…
Syntheses, crystal structures and magnetic properties of di- and trinuclear croconato-bridged copper(ii) complexes
2002
The new croconato-bridged copper(II) compounds [Cu2(terpy)2(H2O)2(C5O5)](NO3)2·H2O (1) and [Cu3(phen)5(C5O5)2](CF3SO3)2 (2) (C5O52− = croconate, dianion of 4,5-dihydroxycyclopent-4-ene-1,2,3-trione; terpy = 2,2′:6′,2″-terpyridine; phen = 1,10-phenanthroline) have been prepared, and their crystal structures and variable temperature magnetic susceptibilities determined. The structure of complex 1 consists of croconato-bridged dinuclear [Cu2(terpy)2(H2O)2(C5O5)]2+ complex ions, nitrate counter ions and water of hydration. The croconato ligand exhibits an asymmetrical bis-bidentate coordination mode through four of its five oxygen atoms. The two crystallographically independent copper atoms hav…
Phase transition in bis(ethyldimethylammonium) pentachloroantimonate(III)
1999
The crystal structure of a new member of the alkylammonium chloroantimonate family, namely bis-(ethyldimethylammonium) pentachloroantimonate(III), [C 2 H 5 NH(CH 3 ) 2 ] 2 [SbCl 5 ], was determined at room temperature. The anionic sublattice consists of isolated distorted square-pyramidal [SbCl 5 ] 2- units and two crystallographically inequivalent disordered ethyldimethylammonium cations connected to anions by NH...Cl hydrogen bonds. The disorder is realised by the presence of two positions for all C, N and H atoms, and is explained as being a result of the overall reorientation of cations along the long axis of the molecule. One second-order phase transition was found at ca 160 K and resu…
4,4,4′,4′,7,7′-Hexamethyl-2,2′-spirobichroman
2000
The title compound, C23H28O2, was obtained from the reaction of acetone with meta-cresol. The molecular structure consists of two identical subunits which are nearly perpendicular to each other. The oxygen-containing rings are not planar and the molecule is chiral. The crystal structure consists of chains of molecules of the same chirality arranged along the [010] axis.
Interplay of Antiferromagnetic Coupling and Spin Crossover in Dinuclear Iron(II) Complexes
2003
This article reports on the study of the interplay between magnetic coupling and spin transition in 2,2′-bipyrimidine (bpym)-bridged iron(II) dinuclear compounds. Coexistence of both phenomena has been observed in [Fe(bpym)(NCS)2]2bpym, [Fe(bpym)(NCSe)2]2bpym and [Fe(bt)(NCS)2]2bpym (bpym = 2,2′-bipyrimidine, bt = 2,2′-bithiazoline) by the action of external physical factors namely pressure or electromagnetic radiation. Competition between magnetic exchange and spin crossover has been studied in [Fe(bpym)(NCS)2]2bpym at 6.3 kbar. LIESST experiments carried out in [Fe(bpym)(NCSe)2]2bpym and [Fe(bt)(NCS)2]2bpym at 4.2 K have shown that is possible to achieve dinuclear molecules with different…
Quantitative analyse der selbstassoziation von hämoglobinmolekülen anhand der konzentrationsabhängigkeit der spektren
1982
The dependence of the spectrum of oxygenated hemoglobin (Hb) on the Hb concentration was measured and it was found that Hb solutions do not obey Lambert-Beer's law. The absorption coefficient depends clearly on the Hb concentration. As all external parameters were kept constant except Hb concentration, the only way to explain our result is to assume that Hb molecules undergo self association and that this self association is reflected in the behaviour of the absorption coefficient. To get parameters which are suited to describe the self association of Hb molecules, two models were used. The first model is based on the idea that Hb associates according to the following equation: Hb + Hb ⇌ (H…
Electron Crystallography on Polymorphs
2006
Structure analysis via electron diffraction in combination with x-ray powder diffraction and simulation methods has been performed on single crystals of small organic molecules which form polymorphs. For two different examples of pigments and non-linear optical active material data collection, cell parameter and space group determination, structure analysis and refinement are discussed.