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31.
Two different versions, relativistic and nonrelativistic, of the “shape-consistent” effective potential (EP ) formalism are analyzed in ab initio calculations for transition metals. The influence of alternative core/valence partitions on the reliability of the procedure is discussed. The accuracy of EP results for transition metals is shown to depend on adequate choices of the valence subspace and proper inclusion of relativistic effects. 相似文献
32.
Summary A method has been developed for the determination of thirteen phenylurea herbicide residues in milk. It involves one-step solvent extraction of the milk with methanol by ultrasonication. The extract is cleaned up on an Amberchrom resin cartridge. Reversed-phase, gradient elution, high-performance liquid chromatography with UV detection at 242 nm is used to analyse the residues. The recovery of thirteen phenylurea pesticides is quantitative, ranging from 71.4% to 97.9% for the individual herbicides investigated at concentrations around 0.05 mg kg–1 and from 65.1% to 95.6% around 0.005 mg kg–1. The method is not associated with any of the emulsion problems common to conventional solvent extraction, which considerably reduce the sample clean-up process compared with existing methods. 相似文献
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The synthesis of various substituted fluoren-9-ones has been accomplished by the palladium-catalyzed cyclocarbonylation of o-halobiaryls. The cyclocarbonylation of 4'-substituted 2-iodobiphenyls produces very high yields of 2-substituted fluoren-9-ones bearing either electron-donating or electron-withdrawing substituents. 3'-Substituted 2-iodobiphenyls afford 3-substituted fluoren-9-ones in excellent yields with good regioselectivity. This chemistry has been successfully extended to polycyclic fluorenones and fluorenones containing fused isoquinoline, indole, pyrrole, thiophene, benzothiophene, and benzofuran rings. 相似文献
36.
Chatterjee B Noveron JC Resendiz MJ Liu J Yamamoto T Parker D Cinke M Nguyen CV Arif AM Stang PJ 《Journal of the American Chemical Society》2004,126(34):10645-10656
The syntheses, structures, and N2 adsorption properties of six new supramolecular metallacycles are reported. Flexible ditopic linkers, 1-4, with systematically varied lengths and conformational degrees of freedom were synthesized utilizing ester linkages. They were used in combination with (dppp)M(OTf)2, where M = Pt(II) and Pd(II), and cis-(Me3P)2Pt(OTf)2 to form flexible supramolecular metallacycles 5-10 in 88-98% isolated yields. Their structures were characterized via multinuclear NMR and X-ray crystallography. The metallacycles stack to form porous structures in the crystalline state. The pore dimensions depend on both the phosphorus ligands attached to the metals and the flexible linkers. Adsorption studies on the porous materials show that 5a, 6, 8, and 9 held 11.7, 16.5, 5.7, and 6.8 cm3/g STP of N2 at 77 K, respectively. A guest-exchange study with nitromethane and toluene reveals that the nanopore in 5 is flexible, a property which was transferred from the linker to the supramolecular structure in the solid state. 相似文献
37.
Numerical solution of delay differential equations by uniform corrections to an implicit Runge-Kutta method 总被引:3,自引:0,他引:3
Summary In this paper we develop a class of numerical methods to approximate the solutions of delay differential equations. They are essentially based on a modified version, in a predictor-corrector mode, of the one-step collocation method atn Gaussian points. These methods, applied to ODE's, provide a continuous approximate solution which is accurate of order 2n at the nodes and of ordern+1 uniformly in the whole interval. In order to extend the methods to delay differential equations, the uniform accuracy is raised to the order 2n by some a posteriori corrections. Numerical tests and comparisons with other methods are made on real-life problems.This work was supported by CNR within the Progetto Finalizzato Informatica-Sottopr. P1-SOFMAT 相似文献
38.
Ash WW Band HR Blume HT Camporesi T Chadwick GB Coombes RW Delfino MC Fernandez E Ford WT Gettner MW Goderre GP Groom DE Heltsley BK Hurst RB Johnson JR Lau KH Lavine TL Leedy RE Lippi I Maruyama T Messner RL Moromisato JH Moss LJ Muller F Nelson HN Peruzzi I Piccolo M Prepost R Qi N Read AL Ritson DM Rosenberg LJ Shambroom WD Sleeman JC Smith JG Venuti JP von Goeler E Verdini P Wald HB Weinstein R Wiser DE Zdarko RW 《Physical review letters》1985,55(20):2118-2121
39.
Beltrami I Bylsma BG DeBonte R Gan KK Koltick D Loeffler FJ Low EH McIlwain RL Miller DH Ng CR Ong PP Rangan LK Shibata EI Wilson RJ Derrick M Fernandez E Fries R Hyman L Kooijman P Loos JS Musgrave B Price LE Schlereth J Sugano K Weiss JM Wood DE Baranko G Baringer P Blockus D Brabson B Forden GE Gray SW Jung C Neal H Ogren H Rust DR Valdata-Nappi M Akerlof C Bonvicini G Chapman J Errede D Harnew N Kesten P Kooijman S Meyer DI Nitz D Rubin D Seidl AA Thun R Trinko T Willutzky W Cork B Keller L 《Physical review letters》1985,54(16):1775-1778
40.
Fernandez E Ford WT Qi N Read AL Smith JG Camporesi T De Sangro R Marini A Peruzzi I Piccolo M Ronga F Blume HT Hurst RB Venuti JP Wald HB Weinstein R Band HR Gettner MW Goderre GP Meyer OA Moromisato JH Shambroom WD Sleeman JC von Goeler E Ash WW Chadwick GB Clearwater SH Coombes RW Kaye HS Lau KH Leedy RE Lynch HL Messner RL Moss LJ Muller F Nelson HN Ritson DM Rosenberg LJ Wiser DE Zdarko RW Groom DE Lee H Delfino MC Heltsley BK Johnson JR Lavine TL Maruyama T Prepost R 《Physical review letters》1985,54(15):1620-1623