Search results for " Geometry."
showing 10 items of 2189 documents
A Combined Experimental and Theoretical Study on Bis(μ‐alkoxo)diiron(III) Complexes with Hydroxybenzylaminoethanol [O,N,O] Donor Ligands: Syntheses, …
2011
Three new neutral bis(μ-alkoxo)diiron(III) complexes were prepared from N(R),N-(2-methylene-4,6-di-tert-butylphenol)aminoethan-1-ol ligands (H2L1, R = Me and H2L2, R = H). In these complexes, the ligand wraps around the metal center exhibiting a tridentate facial coordination mode with alkoxo-bridging oxygen, amine nitrogen and phenoxo oxygen donor atoms. In the complex [Fe(acac)L1]2·MeCN (1) acetylacetonato coligand complete the distorted octahedral coordination spheres of the iron(III) ions, whereas in the five-coordinate iron(III) chloride complexes [FeClL1]2 (2) and [FeClL2]2 (3) the ligands induce a geometry that is intermediate between square pyramidal and trigonal bipyramidal. Magnet…
New binary antimonide Hf5Sb3
1999
Abstract Hf5Sb3 can be prepared by arc-melting of hafnium and previously synthesized HfSb2. It crystallizes like the high-temperature modification of Zr5Sb3 in the Y5Bi3 structure type, space group Pnma, Z=4, a=740.75(9) pm, b=871.8(1) pm, c=1073.6(1) pm, V=693.3(1) 106pm3. An antimonide analogous to the low-temperature form of Zr5Sb3 was not obtained during our investigations. In the structure of Hf5Sb3, the Hf atoms form a three-dimensional network with numerous short Hf–Hf contacts, including the Sb atoms in severely distorted two- and three-capped trigonal prismatic voids. Calculations of the electronic structure, performed with the extended Huckel approximation as well as the TB-LMTO-A…
Crystal structure and mössbauer spectroscopy studies of the ferrimagnetic complex bimetallic salt hexaamminechromium (III) hexachloroferrate (III), […
1992
The crystal and molecular structures of the ferrimagnetic bimetallic complex salt hexaamminechromium(III) hexachloroferrate(III), [Cr(NH3)6][FeCl6], have been determined from single-crystal, three-dimensional x-ray diffraction counter data. The compound crystallizes as orange coloured crystals in the space groupC2/c of the monoclinic system with Z=4 and has cell dimensionsa=11.325(1) A,b=11.387(1) A,c=11.233(1) A, and β=90.83(1)A. The structure was refined by using segmented block diagonal least-squares techniques to discrepancy indices R and Rw of 0.0233 and 0.0285, respectively. The metal ions occupy sites with symmetry $$\bar 1$$ and are nearly octahedrally coordinated. In the [FeCl6]3− …
Band-Shaped Structures by Repetitive Cycloaddition Reactions of Benzo[1,2-b:4,5-b′]bisthiete
1997
Benzo[1,2-b:4,5-b′]bisthiete (1) undergoes stepwise thermal opening of the 4-membered rings, thereby generating two highly reactive 8π systems (Scheme 1). In the presence of 1,4-dihydro-1,4-epoxynaphthalenes 2, the dithiaheptacene derivatives 3 are formed, dehydration of which leads to the compounds 4 and 5 (Scheme 2). Repetitive cycloaddition reactions of 1 with the twofold 2π component 11 (Scheme 3) yield the oligomers 15 with statistically bent (and possibly cyclic) structures (Schemes 4 and 5). While 15 and the related oligomers 14 are freely soluble in many organic solvents, the dehydrated systems 16 (Scheme 6) are totally insoluble.
Ferrocenyl-functionalized tetranuclear gold(I) and gold(I)-copper(I) complexes based on tridentate phosphanes
2013
Tetranuclear AuI–FeII dimetallic and AuI–CuI–FeII trimetallic complexes bearing ferrocenyl (Fc) groups have been assembled by using two triphosphane ligands, namely, (PPh2CH2)2PPh (dpmp) and (PPh2)3CH (tppm). The compositions and structural type of the clusters are dependent on the stereochemistry of the P donor ligands. The complexes [tppmAu3Cu(C2R)3]PF6 [R = Fc (1) and 4-C6H4-Fc (2)] adopt a trigonal pyramidal {Au3Cu} arrangement of the coordinating metal core, whereas for the compounds with the linear triphosphane [Au4(dpmp)2(C2R)2](PF6)2 [R = Fc (3) and 4-C6H4-Fc (4)], a planar rhomboidal {Au4} framework was found. Clusters 1–4 were characterized by NMR spectroscopy and ESI-MS measureme…
Organoelement derivatives of steroids: synthesis and structural characterization of diorganotin chloride adducts of hormones
1986
Abstract Ten new diorganotin dichloride adducts of hormones of the type R 2 SnCl 2 ·2L [where R = Me, Et, n-Bu, Oct and Ph; L = 4-androsten-17s-ol-3-one ( A ); 5-androsten-3s-ol-17-one ( B ); 4-androsten-17α- methyl-17s-ol-3-one ( C ) and 3,17-dihydroxy-5- pregnene-20-one ( D )] have been prepared and characterized at 297 K and 223 K. Spectroscopic measurements (IR; Raman; 1 H, 13 C, 119 Sn NMR) suggest the dissociation or fast ligand exchange in solution at 297 K. Hexa-coordinated adducts with bonding through carbonyl oxygen and trans -R groups in octahedral geometry are formulated at 223 K.
One-dimensional oxalato-bridged copper(II) complexes with 3-hydroxypyridine and 2-amino-4-methylpyridine
2001
Two new one-dimensional oxalato-bridged copper(II) compounds of formula [Cu(ox)L2]n (1) and {[Cu2(ox)2L%3]·L%}n (2) [ox oxalate dianion, L3-hydroxypyridine (pyOH) and L% 2-amino-4-methylpyridine (ampy)] have been synthesized and characterized by FT-IR spectroscopy, variable-temperature magnetic measurements and single-crystal X-ray diffraction. The crystal structure of 1 comprises chains of copper atoms in which cis-[Cu(pyOH)2] 2 units are sequentially bridged by asymmetric bis-bidentate oxalato ligands with an intrachain copper‐copper separation of 5.548(1) A, . Each copper atom is six-coordinated: four oxygen atoms belonging to two bridging oxalato ligands and two nitrogen atoms from two …
Thiolate Adsorption on Au(hkl) and Equilibrium Shape of Large Thiolate-covered Gold Nanoparticles
2013
The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we cons…
Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers
1998
Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.
Exchange coupling across the cyanide bridge: structural and DFT interpretation of the magnetic properties of a binuclear chromium(III) complex.
2006
The reaction of [Cr(CN)6]3− with a mixture of trans-[Cr(cyclam)(OH)2]Cl, [Cr(cyclam)(OH)Cl]Cl and [Cr(cyclam)Cl2]Cl affords the cyanide bridged dimer, trans-[HO–Cr(cyclam)–NC–Cr(CN)5]−. The tetraphenylphosphonium salt of the anion crystallizes in space group P21/n and shows a bent arrangement of the Cr1–CN–Cr2 unit with the Cr1–CN bond angle at 166.9° and CN–Cr2 at 160.32°. The Cr2–O bond, trans to the hexacyanide fragment, is very short at 1.902 A. Two dimers are held together by two hydrogen bonds connecting the Cr2–OH group of each dimer with one of the NH groups of the cyclam ligand of an adjacent molecule, leading to an almost linear configuration. These dimers of dimers get packed par…