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Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water-assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6-311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2-amino-2-oxozoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline indicates that water as a solvent is favorable for the water-assisted process and slows down the rate of the direct transfer pathway. 相似文献
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Piano‐stool ([(p‐cymene)Ru(thz)Cl], 2 ) and six‐coordinated ([Ru(thz)2(PPh3)2], 3 ) ruthenium complexes derived from 2‐phenylthiazoline‐4‐carboxylic acid (Hthz, 1 ) were synthesized for the first time, and fully characterized using conventional methods. Also, the molecular structure of complex 3 was determined using X‐ray analysis. These complexes were evaluated as catalysts for transfer hydrogenation of carbonyl compounds in the presence of isopropyl alcohol and KOtBu. Complex 2 was found to be more active than 3 in transfer hydrogenation. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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Sheng-Rong Liao Yong Tang Liang Xu Xue-Feng Zhou Jun-Feng Wang Bin Yang Yong-Hong Liu 《Tetrahedron》2017,73(1):98-107
An unexpected ring-contraction from benzo[b]pyrazino[1,2-d][1,4]thiazine-1,4-diones (6) to benzo[4,5]thiazolo[3,2-a]pyrazine-1,4-diones (7) has been developed. The preliminary mechanistic studies showed the transformation contained two independent steps: the first step is the formation of a Michael adduct upon the addition of the protic solvent, in the presence of base, to the C-2-C-3 double bond of compound 6, and the second step is a ring-contraction induced by oxygen via the migration of sulfur atom from C-2 to C-3 position. And its scope is also studied. 相似文献
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Zhiyong Gong Qingwen Liu Pengchong Xue Kechang Li Zhiguang Song Zaiqun Liu Yinghua Jin 《应用有机金属化学》2012,26(3):121-129
Several novel chiral thiazoline primary and tertiary alcohols were easily synthesized from commercially available l ‐cysteine in three steps and with high yield. These ligands were subsequently applied to the asymmetric addition of diethylzinc (Et2Zn) to various aldehydes. Products with S configuration were obtained when thiazoline‐containing tertiary alcohol ligands were used as catalysts. The primary alcohol induced corresponding products with R configuration in 68% enantiomeric excess, which was a higher value relative to other N―O ligands possessing a primary alcohol unit in the literature. Furthermore, a plausible transition state model was proposed to explain the observed enantioselectivities. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
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Six novel series of substituted thiazoline (V, VI, VII and VIII) and thiazolidinone derivatives (IX and X) resulting from 2,3-dihydro-1, 5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde (I) and 1-phenyl-3-p-tolyl-1H-pyrazolc-4-carbaldehyde (II) were synthesized. The course of this synthesis included the preparation of two new scries of disubstituted thiosemicarbazone precursors (III and IV) which were cyclized with phenacyl bromide, ethyl 2-chloroacetoacetate as well as ethyl bromoacetatc to afford the target thiazolines and thiazolidinoncs. The antipyretic activity of some representative compounds was performed. 相似文献
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A convenient one‐step condensation of p‐R‐acetophenones, dioxane dibromide, and N,N′ dialkylthioureas was developed as a synthetic access to derivatives of 2‐amino‐1,3‐thiazoline, such as N‐[4‐(4‐R‐phenyl)‐3‐R1‐2,3‐dihydro‐1,3‐thiazol‐2‐yliden]‐N‐(R1)amine, where R=H, Br, NO2, or CH3O, and R1=CH3, CH3CH2, CH3CH2CH2CH2, or Ph. Unlike the routine syntheses of similar compounds based on lachrymatory ω‐halogenated acetophenones, the one‐step approach escapes the preparation and dealing with inconvenient starting materials. The yields based on the starting p‐R‐acetophenones were in the range of 57–70%. 相似文献
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R. Q. Lamphon M. S. A. El-Gaby M. M. Khafagy G. A. M. El-Hag Ali A. A. El-Maghraby H. A. Eyada 《Phosphorus, sulfur, and silicon and the related elements》2013,188(7):1279-1292
Condensation of thiazolinone 1 with benzaldehydes 2a, b in ethanolic piperidine afforded the methylidene derivatives 3a, b. Cyclocondensation of compound 3b with malononitrile furnished the novel thiazolo[3,2-a]-pyridine 5. Also, compound 3b was condensed with dimethylformamide-dimethylacetal (DMF-DMA) and triethylortho-formate to yield N,N-dimethylamino 6 and ethoxymethylene 7 derivatives respectively. The novel thiazolo[3,2-a]pyridines 10a, b were obtained by cyclocondensation of compounds 3a, b with benzylidene-malononitriles 8a, b. Similarly, cyclocondensation of compound 3b with benzylidenemalononitrile 11 afforded the thiazolopyridines 12a–c. Ternary condensation of compound (12), 4-morpholinobenzaldehyde 2b and malononitrile (1:1:1 molar ratio) produced the thiazolopyridines 14a–c. When compound 10b was subjected to react with malononitrile in dioxane/piperidine under reflux the novel condensed heterocyclic system 18 was obtained. Treatment of ortho-aminocarbonitrile 10b with formic acid, aromatic aldehyde and triethylorthoformate furnished the thiazolo[2′,3′:1,6] pyrido[2,3-d] pyrimidine 20, azomethine 21a, b and ethoxymethylene 22 derivatives respectively. The structure of the synthesized compounds was established by analytical and spectral data. 相似文献