Search results for "DIMER"
showing 10 items of 558 documents
Anharmonicity modeling in hydrogen bonded solvent dimers
2021
Abstract Harmonic and anharmonic frequencies of dimers and mixed dimers of water, methanol and benzene were computed and the results were critically analysed to investigate the anharmonicity of the normal mode vibrations within density functional theory (DFT) with empirically included Grimme correction for dispersion (D3). From several options, the B3LYP-D3/6-31++G* level of theory was selected as a good compromise between accuracy and calculation speed, suitable for future modeling of larger solvent clusters. The obtained raw harmonic and anharmonic second-order perturbation theory of vibrational frequencies (VPT2) were additionally scaled using a two-range procedure (below and above 2000 …
Mono- and polynuclear hydroxo complexes of monophenylthallium(III)
1974
Summary The hydrolysis of PhTl(OH)ClO4 has been studied in a medium 0.3 M in NaClO4 by a potentiometric technique. The complexes formed by the hydrolysis reactions together with their formation constants have been determined by the general minimizing computer programme LETAGROP. The hydrolysis species observed in the pH range 3–5 are the mononuclear [(PhTlOH)(OH)], the dinuclear [(PhTlOH)2(OH)]+ and the dimer [(PhTlOH)2(OH)2]. The formation constants are log *β11=−4.92±0.2, log *β21=−1.52±0.03 and log *β22=−6.11±0.05. Stepwise reactions are then postulated whose formation constants are respectively log (*β21/*β11)=3.40±0.25, log (*β22/*β21)=−4.59±0.08 and log (*β22/*β112)=3.73±0.09.
Novel mixed-valence Cu compounds formed by Cu(II) dimers with double oximato bridges: in situ formation of anionic layer [Cu2(SCN)3]n(n-).
2013
Two new N3O donor ketoxime Schiff bases (HL(1) and HL(2)) have been synthesized by condensing N,N-dimethylethylenediamine with diacetylmonoxime and benzilmonoxime, respectively in a 1:1 ratio. Reaction of Cu(ClO4)2·6H2O with HL(1) resulted in a discrete oximato-bridged dinuclear Cu(II) complex [Cu2(L(1))2(H2O)2](ClO4)2 (1). The same reaction in presence of NaSCN affords the complex {[Cu(II)2(L(1))2][Cu(I)4(μ(1,3)-SCN)4(μ(1,1,3)-SCN)2]}n (2), where partial Cu(II)→Cu(I) reduction is observed. In 2, arrays of [Cu(II)2(L(1))2](2+) cationic units are inserted in between 2D {[Cu(I)4(SCN)6](2-)}n layers and connected via μ(1,1,3)-SCN(-) links, thus forming a 3D network. On the other hand, reaction…
Synthesis of 2-anilinobenzimidates, anthranilamides, and 2,3-dihydroquinazolin-4(1H)-ones from N-heterocyclic carbenes of indazole
2015
N-Heterocyclic carbenes of indazole (indazol-3-ylidenes), which are substituted at N1 with aromatics were generated in situ from the corresponding indazolium salts. At 60 °C the indazol-3-ylidenes underwent a ring-opening under N–N bond cleavage to intermediary N-(6-methylenecyclohexa-2,4-dien-1-ylidene)anilines. Trapping of these intermediates by alcohols proved to be a convenient method for the preparation of 2-anilinobenzimidates, which have scarcely been described in the literature. The reaction temperature avoids carbene dimerization, which occurs at −80 °C or rearrangement of the ring-opened intermediate to acridines, which affords 100 °C. Water converted the ring-opened products into…
Capillary zone electrophoresis of alkaloids
1998
Abstract A comprehensive discussion of important aspects for the analysis of alkaloids by capillary zone electrophoresis (CZE) is given. The influence of structure on the electrophoretic mobility (EM) of indole alkaloids was investigated using a running buffer which is generally applicable to the CZE analysis of alkaloids. The EM, which at the applied conditions was mostly dependent on the size and shape of the solvated analyte ions, was additionally affected by the presence of hydrogen bonds or ion–dipole interactions between protonated and unprotonated alkaloids of the same species. This could be derived from the existence of alkaloidal dimer cluster ions [2M+H]+ when mass spectrometry wa…
Dimeric Hydrido Complexes of Rare-Earth Metals Containing a Linked Amido−Cyclopentadienyl Ligand: Synthesis, Characterization, and Monomer−Dimer Equ…
2000
Dimeric hydrido complexes of lutetium, ytterbium, and yttrium containing a linked amido−cyclopentadienyl ligand, [Ln(η5:η1-C5Me4SiMe2NCMe2R)(L)(μ-H)]2 (Ln = Lu, Yb, Y; R = Me, Et; L = THF, PMe3), w...
Die Cycloaddition von 4‐Phenyl‐1,2,4‐triazolin‐3,5‐dion an 9,10‐Diallylidenbicyclo[6.2.0]deca‐1(8),2,6‐trien
1985
Das Dimere 2 von 1,5-Cyclooctadien-3-in (1) bildet mit 4-Phenyl-1,2,4-triazolin-3,5-dion (PTD) ein Bisaddukt 6. Nach den spektroskopischen Daten kommt eine der symmetrischen Strukturen a–d in Frage. Die Rontgenstrukturanalyse beweist die Konstitution c. Die beiden PTD-Molekule reagieren demnach nicht nur in einer doppelten regiospezifischen [π2s + π4s]-Cycloaddition, sondern greifen auch stereospezifisch von derselben Seite an. Von den Rontgenstrukturdaten ist besonders die Konformation des Tricyclo[8.6.0.02,9]hexadeca-3,8,11,16-tetraen-Grundgerustes hervorzuheben, die aus zwei bootformigen Achtringen und einem zentralen, leicht gefalteten Vierring besteht. Cycloaddition of 4-Phenyl-1,2,4-t…
Expanding the Size of Catecholesters - Modified Ligands for the Hierarchical Assembly of Dinuclear Titanium(IV) Helicates
2015
Five 2,3-dihydroxybenzoic acid derivatives 1 – 5 were used as starting materials to obtain the corresponding methyl and ethyl esters. Those were applied as ligands in the hierarchical self-assembly of lithium-bridged dinuclear titanium(IV) complexes 1a–4a, 1b–3b, and 5b. The equilibria between the mononuclear triscatecholate complexes (monomer) and the dinuclear helicates (dimer) were observed by 1H NMR spectroscopy in [D6]DMSO and [D4]MeOH at room temperature.
Dimensionality Variation in Polymeric Metallo‐Organic Frameworks
2003
Single crystal X-ray crystallography was used to determine the structures of four metallo-organic complexes derived from pyridyl ligands and the metal ions, Cu2+, Zn2+ and Ag+. Two metallo-organic layer framework structures (1 and 3), a strand (2) and a dimer (4) structure were formed when the tetradentate ligands, tetrakis(nicotinoxymethyl)methane (TNM) and tetrakis(isonicotinoxymethyl)methane (TINM), were reacted with the first and second row transition metal cations, copper, silver, and zinc. The choice of anion and ligand was found to affect the outcome of the structure. Contrary to our previous results with the same ligands and similar transition metal cations, no genuine 3D metallo-or…
Synthesis and structural studies of TiRu polymetallic systems
2000
Abstract The reaction of the titanocene monophosphines 1 and 2 with the dimer [( p -cymene)RuCl 2 ] 2 give the heterobimetallic compounds ( p -cymene)[(η 5 -C 5 H 4 )(μ-η 5 :η 1 -C 5 H 4 PPh 2 )TiCl 2 ]RuCl 2 and ( p -cymene)[(η 5 -C 5 H 4 )(μ-η 5 :η 1 -C 5 H 4 CH 2 CH 2 PPh 2 )TiCl 2 ]RuCl 2 , respectively. Both structures have been confirmed by X-ray diffraction. By using same procedure, the synthesis of a trimetallic complex RuTiRu has been achieved.