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1.
Luis A.?León Rafael?Notario Jairo?QuijanoEmail author Ederley?Vélez Claudia?Sánchez J. Camilo?Quijano Nouria?Al-Awadi 《Theoretical chemistry accounts》2003,110(6):387-394
Theoretical studies on the thermolysis in the gas phase of 4-arylideneimino-1,2,4-triazol-3(2H)-ones and 4-arylideneimino-1,2,4-triazol-3(2H)-thiones were carried out using density functional theory methods, at the B3LYP/6-31G(d) and B3LYP/6-311+G(2d,p) levels of theory. The proposed reaction mechanism occurs in one step, leading to the formation of 3-hydroxy-(2H)-1,2,4-triazole or 3-mercapto-(2H)-1,2,4-triazole and a 4-substituted benzonitrile, via a six-membered cyclic transition state. The progress of the reactions was followed by means of the Wiberg bond indices. The results indicate that the transition states have character intermediate between reactants and products, and the calculated synchronicities show that the reactions are slightly asynchronous, in the case of triazolones, and show a higher asynchronicity in the case of triazolthiones. The bond-breaking processes are slightly more advanced than the bond-forming ones, indicating a small bond deficiency in the transition states. Kinetic and activation parameters for the reactions studied have been calculated and compared with available experimental data.From the Proceedings of the 28th Congreso deQuímicos Teóricos de Expresión Latina (QUITEL 2002) 相似文献
2.
Adolfo Sánchez Luisa Quijano Manuel Melguizo Manuel Nogueras 《Monatshefte für Chemie / Chemical Monthly》1989,120(12):1119-1124
Summary Three series of 3-substituted 5-glycopyranosylamino pyrano[2,3-d]pyrimidin-2-one derivatives,3 a–c,4 a–c, and5 a–c have been prepared by treatment of the corresponding 1,4-dihydro-6-glycopyranosylamino pyrimidin-4-ones1 a–c with malonic, methyl malonic and ethyl malonic acids, respectively.
Synthese von Derivaten des 5-Glucopyranosylaminopyrano[2,3-d]pyrimidin-2-on
Zusammenfassung Es wurden drei Serien von 3-substituierten 5-Glucopyranosylaminopyrano[2,3-d]pyrimidin-2-onen (3 a–c,4 a–c und5 a–c) mittels Behandlung der entsprechenden 1,4-Dihydro-6-glucopyranosylamino-pyrimidin-4-one (1 a–c) mit Malon-, Methylmalon- bzw. Ethylmalonsäure dargestellt.相似文献
3.
Rosa M. Dominguez Gabriel Chuchani Jairo Quijano Luz Janeth Orozco Iliana Restrepo 《Reaction Kinetics and Catalysis Letters》1996,57(1):191-196
The pyrolysis kinetics of ethyl 3-hydroxy-3-methylbutanoate have been examined over the temperature range of 286–330°C and pressure range of 29–108 Torr. In a seasoned vessel and in the presence of the free radical inhibitor cyclohexene or toluene the reaction is homogeneous, unimolecular and obeys a first-order rate law. The elimination products are mainly acetone and ethyl acetate, and very small amounts of ethyl 3-butenoate, acetic acid, ethylene and H2O. The rate coefficient is expressed by the following equation: log k1(s–1)=(12.39±0.46)–(174.5±5.2) kJ mol–1 (2.303RT)–1. The mechanism appears to proceed via a six-membered cyclic transition state, where polarization of the (CH3)C(OH)+...-CH2COOCH2CH3 bond is rate determining. 相似文献
4.
Quijano MA Moreno P Gutiérrez AM Pérez-Conde MC Cámara C 《Journal of mass spectrometry : JMS》2000,35(7):878-884
A procedure is described for the enzymatic digestion of tuna and mussel samples that allows the determination of selenium species by high-performance liquid chromatography in conjunction with inductively coupled plasma mass spectrometry. The species were extracted by two-step enzymatic hydrolysis with a non-specific protease (subtilisin). The selenium species were separated on a Spherisorb 5 ODS/AMINO column using two different chromatographic conditions, namely phosphate buffers at pH 2.8 and pH 6.0 as mobile phases. The method determines organic (trimethylselenonium, selenocystine, selenomethionine and selenoethionine) and inorganic selenium species (selenite and selenate), but only organic selenium species were found in the samples. The sum of identified selenium species in the sample was about 30% of the total selenium present in the enzymatic extract despite the fact that recoveries of total hydrolysed selenium were 93-102%. Trimethylselenonium ion and selenomethionine were found in both tuna and mussel samples and an unknown selenium species was also found in tuna samples. 相似文献
5.
Ederley Vélez Jairo Quijano Rafael Notario Elizabeth Pabón Juliana Murillo Julieth Leal Edilma Zapata Gustavo Alarcón 《Journal of Physical Organic Chemistry》2009,22(10):971-977
This paper reports a theoretical study, at the B3LYP/6–31 + G(d,p) and M05‐2X/6–31G + (d,p) levels, on the thermal decomposition of menthyl benzoate (2‐isopropyl‐5‐methylcyclohexyl benzoate). It undergoes a unimolecular first‐order elimination to give 3‐menthene (1‐isopropyl‐4‐methylcyclohexene), 2‐menthene (3‐isopropyl‐6‐methylcyclohexene), and benzoic acid. We studied two possible mechanisms trying to explain the formation of 2‐ and 3‐menthene, via six‐membered or four‐membered cyclic transition states. Rate constants were calculated at two temperatures, 587.1 and 598.6 K, and they agree well with the experimentally determined values. We verify that 3‐menthene is the product mainly formed at both temperatures. The progress of the reactions has been followed by means of the Wiberg bond indices. Intrinsic reaction coordinate (IRC) calculations have been carried out to verify that the localized transition state structures connect with the reactants and products and also to verify that the parent compound, menthyl benzoate, is taking the cis‐configuration needed in the reaction. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
6.
Jairo Quijano Jorge David Claudia Snchez Elizabeth Rincon Doris Guerra Luis A. Len Rafael Notario Jos L. Abboud 《Journal of Molecular Structure》2002,580(1-3):201-205
Thermolysis studies of β-hydroxyolefins in gas phase were realized using ab initio MP2 and DFT methods at the 6-31G* levels to explore the possibility of determining a possible concerted process with a six-membered cyclic transition state (TS). Vibrational frequency calculations were carried out in order to confirm the stationary states, including TS structures. IRC calculations have been performed in all cases in order to verify that localized TS structures connect with the corresponding minimum stationary points associated with the reactant and products. With the aim of corroborating the postulated mechanism in the experimental study, we present a theoretical study in order to calculate the rate constants and the activation parameters. The results obtained are in accordance with the experimental conclusions. 相似文献
7.
Alexandra Rotinov Gabriel Chuchani Ruben A. Machado Carlos Rivas Jairo Quijano Maria Del Socorro Yepes Iliana Restrepo 《国际化学动力学杂志》1992,24(10):909-915
The pyrolysis kinetics of primary, secondary, and tertiary β-hydroxy ketones have been studied in static seasoned vessels over the pressure range of 21–152 torr and the temperature range of 190°–260°C. These eliminations are homogeneous, unimolecular, and follow a first-order rate law. The rate coefficients are expressed by the following equations: for 1-hydroxy-3-butanone, log k1(s?1) = (12.18 ± 0.39) ? (150.0 ± 3.9) kJ mol?1 (2.303RT)?1; for 4-hydroxy-2-pentanone, log k1(s?1) = (11.64 ± 0.28) ? (142.1 ± 2.7) kJ mol?1 (2.303RT)?1; and for 4-hydroxy-4-methyl-2-pentanone, log k1(s?1) = (11.36 ± 0.52) ? (133.4 ± 4.9) kJ mol?1 (2.303RT)?1. The acid nature of the hydroxyl hydrogen is not determinant in rate enhancement, but important in assistance during elimination. However, methyl substitution at the hydroxyl carbon causes a small but significant increase in rates and, thus, appears to be the limiting factor in a retroaldol type of mechanism in these decompositions. © John Wiley & Sons, Inc. 相似文献
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10.
Leovigildo Alonso Tarrío Ana Jeremías López Marta Pérez Rodríguez María J. Vale Gonsalves 《Journal of Pure and Applied Algebra》2018,222(4):828-845
Let be an Adams geometric stack. We show that , its derived category of quasi-coherent sheaves, satisfies the axioms of a stable homotopy category defined by Hovey, Palmieri and Strickland in [13]. Moreover we show how this structure relates to the derived category of comodules over a Hopf algebroid that determines . 相似文献