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101.
102.
Treatment of readily available 3-formylquinoline-2-thiol ( 1 ) with ammoniacal sodium hypochlorite directly afforded isothiazolo[5,4-b]quinoline ( 3 ) in high yield, probably via 3-formylquinoline-2-sulfenamide ( 2 ). Facile conversion of 3 to the corresponding 3-amino derivative ( 7 ) was accomplished by the following sequence: base induced opening of the isothiazole ring to 3-cyanoquinoline-2-thiol ( 5 ), oxidation of 5 to the corresponding stable sulfenamide ( 6 ) and sodium ethoxide catalysed reclosure of the isothiazole ring which provided 3-aminoisothiazolo[5,4-b]quinoline ( 7 ). 相似文献
103.
Lifetime data have been obtained for the decay of SO2(3B1 0,0,0) at 25°C over the pressure range of 1–762 torr. The 3B1 state was populated by direct absorption to eliminate any possible complications in interpretation due to the participation of excited-singlet manifolds. At pressures greater than about 10 torr, the measured lifetimes are longer than predicted from low-pressure Stern–Volmer parameters. This deviation can be interpreted in terms of Freed's theory on collisionally induced intersystem crossing and provides unequivocal evidence to support earlier speculations that the lengthening of the lifetimes at high pressures is due to saturation in depopulation of the 3B1 state. 相似文献
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106.
Molecular dynamics simulations of hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using a combined Sorescu-Rice-Thompson AMBER force field 总被引:1,自引:0,他引:1
Agrawal PM Rice BM Zheng L Thompson DL 《The journal of physical chemistry. B》2006,110(51):26185-26188
We present the results of molecular dynamics simulations of crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using the SRT-AMBER force field (P. M. Agrawal et al., J. Phys. Chem. B 2006, 110, 5721), which combines the rigid-molecule force field developed by Sorescu-Rice-Thompson (D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 1997, 101, 798) with the intramolecular interactions obtained from the Generalized AMBER Force Field (Wang et al., J. Comput. Chem. 2004, 25, 1157). The calculated crystal density at room conditions is about 10% lower than the measured value, while the lattice parameters and thermodynamic melting point are within about 5% at ambient pressure. The chair and inverted chair conformation, bond lengths, and bond angles of the RDX molecule are accurately predicted; however, there are some inaccuracies in the calculated orientations of the NO2 groups. The SRT-AMBER force field predicts overall reasonable results, but modifications, probably in the torsional parameters, are needed for a more accurate force field. 相似文献
107.
Agrawal PM Rice BM Zheng L Velardez GF Thompson DL 《The journal of physical chemistry. B》2006,110(11):5721-5726
Physical properties of condensed-phase 1,3,3-trinitroazetidine (TNAZ) have been computed with molecular dynamics (MD) and a nonreactive, fully flexible force field formulated by combining the intramolecular interactions obtained from the Generalized AMBER Force Field and the rigid-molecule force field developed by Sorescu-Rice-Thompson [J. Phys. Chem. B 1997, 101, 798] (AMBER-SRT). The results are compared with MD calculations, using the AMBER force field. The predicted densities of crystalline TNAZ from both force fields are about 10% lower than the experimental value. The calculated thermodynamic melting point at 1 atm from the AMBER-SRT force field is 390 K, in good agreement with the measured value of 374 K, while the AMBER force field predicts a thermodynamic melting point of 462 K. The lattice parameters and the molecular and crystal structures calculated with the AMBER-SRT force field are in excellent agreement with experiment. Simulations with the AMBER-SRT force field were also used to generate the isotherm of TNAZ up to 4 GPa and the bulk modulus and its pressure derivative. 相似文献
108.
The role of the lithium ion environment is of fundamental interest regarding transport and conductivity in lithium polymer electrolytes. X-ray crystallography has been used to characterize the lithium environment in completely crystalline poly(ethylene oxide) (PEO) electrolytes, but this approach cannot be used with dilute PEO electrolytes. Here, using solid-state NMR data collected with the rotational-echo double-resonance 13C[7Li] (REDOR) pulse sequence, we have been able to characterize the crystalline microdomains of a PEO-lithium triflate sample with an oxygen/lithium ratio of 20:1. Our data clearly demonstrates that the lithium crystalline microdomains are nearly identical to those of a completely crystalline 3:1 sample, for which the crystal structure is known. 相似文献
109.
We analyze a model of two-leg Hubbard ladders weakly coupled by interladder tunneling. At half filling a semimetallic state with small Fermi pockets is induced beyond a threshold tunneling strength. The sign changes in the single electron Green's function relevant for the Luttinger sum rule now take place at surfaces with both zeros and infinities with important consequences for the interpretation of angle-resolved photoemission spectroscopy experiments. Residual interactions between electron and holelike quasiparticles cause a transition to long range order at low temperatures. The theory can be extended to small doping leading to superconducting order. 相似文献
110.
Glenn Rice 《代数通讯》2013,41(8):3047-3055
Let (R, 𝔪) be a Noetherian local ring and M be a submodule of the free module F = R r with height(I r (M)) > 0. Asymptotic sequences over M will be defined analogous to Rees’ definition of asymptotic sequences over an ideal. It is then shown that all maximal asymptotic sequences over M have the same length. This length gives a bound on the analytic spread of M. Namely, if s is the length of a maximal asymptotic sequence over M then l(M) ≤dim R + rank M ? 1 ? s. Equality holds if R is quasi-unmixed. 相似文献