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Gordon W. Rewcastle Hamish S. Sutherland Claudette A. Weir Adrian G. Blackburn William A. Denny 《Tetrahedron letters》2005,46(50):8719-8721
A novel two-step synthesis of isonitrosoacetanilides [2-(hydroxyimino)-N-phenylacetamides] has been developed, involving the initial acylation of aniline derivatives with 2,2-diacetoxyacetyl chloride, followed by reaction with hydroxylamine hydrochloride. The method works equally well with a variety of different aniline derivatives, including those with poor aqueous solubility and those containing electron rich ortho-substituents, neither of which react well under traditional conditions. 相似文献
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Michle Philoche-Levisalles Claudette Bois Jean-Pierre Clrier Grard Lhommet 《Journal of heterocyclic chemistry》1982,19(3):481-484
The structure of ethyl α-(tetrahydro-2-pyrrolidinylidene) and α-(hexahydro-2-azepinylidene) acetates has been determined from the X-ray crystallographic analysis. The results show that, in a solid state, these compounds exist as β-enaminoesters which have a Z configuration. They also show the presence of intra and intermolecular hydrogen bonding. 相似文献
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Wang Mei Miguel Daniel Riera Víctor Bois Claudette Jeannin Yves 《Transition Metal Chemistry》2001,26(4-5):566-569
A novel dimolybdenum complex [(3-C3H5)(CO)2Mo(-S2CPCy3)Mo(3-CH2CMeCH2)(CO)2], obtained by reacting the [(CO)2(3-C3H5)Mo(-S2CPCy3)Mo(CO)3]– anion with an excess of ClCH2CMe=CH2, has been characterized by i.r., 31P{1H}, 1H- and 13C-n.m.r. spectroscopy and by elemental analysis. The crystal structure of the complex, determined by X-ray diffraction, shows a definite preference for the central carbon of the S2CPCy3 bridge to bind to the Mo(2) atom coordinated by 3-2-methylallyl, rather than the Mo(1) atom attached to unsubstituted 3-allyl ligand. 相似文献
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By quenching into the metastable region of the three-dimensional Ising model, we investigate the paths that the magnetization (energy) takes as a function of time. We accumulate the magnetization (energy) paths into time-dependent distributions from which we reconstruct the free energy as a function of the magnetic field, temperature, and system size. From the reconstructed free energy, we obtain the free-energy barrier that is associated with the transition from a metastable state to the stable equilibrium state. Although mean-field theory predicts a sharp transition between the metastable and the unstable region where the free-energy barrier is zero, the results for the nearest-neighbor Ising model show that the free-energy barrier does not go to zero. 相似文献
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Résumé Un calcul complet de constantes de couplage nucléaires J
HH, J
XH et J
XX (X = C, N, P) a été fait pour une série de molécules organiques dont les fonctions LCAO SCF MO exactes sont connues. L'influence de la charge nucléaire efficace des orbitales atomiques de base a été étudiée dans le cas particulier du méthane et de l'éthane. La décomposition des constantes de couplage en éléments de symétrie est employée pour la comparaison des résultats théoriques et expérimentaux.
Numerical calculations of spin-spin coupling constants with exact LCAO SCF MO functions
Complete calculations of nuclear spin-spin coupling constants J HH, J XH and J XX (X = C, N, P) have been carried out for some organic molecules the exact LCAO SCF MO functions of which are known. The results obtained using atomic basis sets with different orbital exponents are discussed in the case of methane and ethane. Theoretical values are compared to experimental data in terms of components arising from the symmetry analysis of actual coupling constants.
Zusammenfassung VollstÄndige Berechnungen der Spin-Spin-Kopplungskonstanten J HH, J XH und J XX (X = C, N, P) werden für einige organische Moleküle durchgeführt, deren genaue LCAO-SCF-MO-Funktionen bekannt sind. Der Einflu\ der effektiven Kernladungszahlen der Basisfunktionen wurde im Falle von Methan und Äthan untersucht. Die theoretischen und experimentellen Werte werden nach ihrer Zerlegung in Symmetriekomponenten miteinander verglichen.相似文献
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Nuclear Overhauser effects allow us to determine all transition probabilities in a two-spin AB system, using a triple resonance apparatus we have constructed. Theoretical and experimental studies of the relaxation in the special case where the nuclei belong to a molecule interconverting slowly between two different conformations have been made, and the exchange ratio has been deduced. 相似文献
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The crystal structure of AgKCr2O7 has been determined by single crystal X-ray diffraction. The structure is orthorhombic, space groupPnam, with cell constantsa = 15.175(7),b = 7.414(4), andc = 6.014(2)A? forZ = 4. The structure was refined to a finalR of 0.072 for 934 reflections. The configuration of the dichromate ion, pseudo-C2v, is similar to that found in most other dichromate structures. The potassium ion is surrounded by eight oxygen atoms and the silver ion has a square planar coordination. 相似文献
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CdII complexes with glycine (gly) and sarcosine (sar) were studied by glass electrode potentiometry, direct current polarography, virtual potentiometry, and molecular modelling. The electrochemically reversible CdII–glycine–OH labile system was best described by a model consisting of M(HL), ML, ML2, ML3, ML(OH) and ML2(OH) (M = CdII, L = gly) with the overall stability constants, as log β, determined to be 10.30 ± 0.05, 4.21 ± 0.03, 7.30 ± 0.05, 9.84 ± 0.04, 8.9 ± 0.1, and 10.75 ± 0.10, respectively. In case of the electrochemically quasi-reversible CdII–sarcosine–OH labile system, only ML, ML2 and ML3 (M = CdII, L = sar) were found and their stability constants, as log β, were determined to be 3.80 ± 0.03, 6.91 ± 0.07, and 8.9 ± 0.4, respectively. Stability constants for the ML complexes, the prime focus of this work, were thus established with an uncertainty smaller than 0.05 log units. The observed departure from electrochemical reversibility for the Cd–sarcosine–OH system was attributed mainly to the decrease in the transfer coefficient . The MM2 force field, supplemented by additional parameters, reproduced the reported crystal structures of diaqua-bis(glycinato-O,N)nickel(II) and fac-tri(glycinato)-nickelate(II) very well. These parameters were used to predict structures of all possible isomers of (i) [Ni(H2O)4(gly)]+ and [Ni(H2O)4(sar)]+; and (ii) [Ni(H2O)3(IDA)] and [Ni(H2O)3(MIDA)] (IDA = iminodiacetic acid, MIDA = N-methyl iminodiacetic acid) by molecular mechanics/simulated annealing methods. The change in strain energy, ΔUstr, that accompanies the substitution of one ligand by another (ML + L′ → ML′ + L), was computed and a strain energy ΔUstr = +0.28 kcal mol−1 for the reaction [Ni(H2O)4(gly)]+ + sar → [Ni(H2O)4(sar)]+ + gly was found. This predicts the monoglycine complex to be marginally more stable. By contrast, for the reaction [Ni(H2O)3IDA] + MIDA → [Ni(H2O)3MIDA] + IDA, ΔUstr = −0.64 kcal mol−1, and the monoMIDA complex is predicted to be more stable. This correlates well with (i) stability constants for Cd–gly and Cd–sar reported here; and (ii) known stability constants of ML complex for glycine, sarcosine, IDA, and MIDA. 相似文献