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41.
Comparison of the 1H and 13 C NMR spectra of a series of substituted 5‐benzylidene‐N,N′‐dimethylbarbituric acids (1) revealed chemical‐shift variations of different centers that correlated with the theoretical electrophilicities or with the substituent electrophilic constant σω , in an example of the usefulness of these DFT‐based indices. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
42.
Błażej Gierczyk Wojciech Ostrowski Marcin Kaźmierczak 《Magnetic resonance in chemistry : MRC》2012,50(4):271-277
2‐Aryl‐1,3,4‐selenadiazoles were studied by 1H, 13C, 15N and 77Se NMR spectroscopy. The results (chemical shifts and coupling constants) were correlated with Hammett substituent parameters as well as calculated chemical shifts and bond lengths. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
43.
Bhanu P. Mudraboyina Prof. James A. Wisner 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(44):14157-14164
The design and syntheses of four self‐complementary oligomers that contain an underlying AADD hydrogen bond sequence are presented, and their self‐association was examined in the solution and solid state. The molecular recognition between the two strands is highly sensitive to substitutions of their component heterocycles. Substitution with electron‐donating and ‐withdrawing groups and the influence of preorganization has a large effect on the overall stabilities of the complexes studied. In particular, a wide range (>105 M ?1) of stabilities with respect to substitutions at various positions in the AADD oligomers was demonstrated. In the most extreme case, the dimerization constant measured (Kdimer≥4.5×107 M ?1) is comparable to the most stable homodimers of neutral AADD arrays reported to date. 相似文献
44.
《Journal of Coordination Chemistry》2012,65(8):1396-1404
The synthesis and characterization of 1-phenyl-3-alkyl-substituted carbene precursors that were prepared from 1-phenyl substituted benzimidazole and various alkyl halides are reported. The new benzimidazolium salts (1a–e) were characterized by 1H NMR, 13C NMR, FT-IR spectroscopic methods and elemental analyses. New in situ generated palladium-benzimidazolium complexes were tested for catalytic activity in the Mizoroki-Heck and Suzuki-Miyaura cross-coupling reactions. 相似文献
45.
Abstract In a reexamination of some data on the inhibition of carbonic anhydrase (CA) isozymes I and II by some phenyl and pyridyl substituted sulfanilamide Schif's bases we have found that activity can better be explained by considering the directions of the nodes in π-like near frontier orbitals in the molecules. The near-frontier orbitals involved are those that are analogous to the degenerate pairs of HOMO and LUMO orbitals of benzene. This effect seems common in compounds which contain variously substituted benzene rings and is probably critical to understanding the activity of any aromatic molecule which is bound to its receptor by π–π charge transfer interactions. 相似文献
46.
<正>The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an- thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10~5 pa were calculated at the B3LYP/6-311G~* level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (Δ_fG~e). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mol~(-1) respectively by comparing the Δ_fG~e values. Electronic density topology analysis was applied to validate the strength of bond. 相似文献
47.
An unusual substitution reaction of an aromatic sulfonic group based on 3-carbonyl-4-phenolsulfonic acid was discovered in a diazo-coupling process.The reaction occurred under mild reaction conditions (pH 8.0-9.0.0-5 C,solvent:water) within a short reaction time(1h).A plausible substitution reaction mechanism by phenol-ketone resonance was proposed. 相似文献
48.
Yoshiyuki Mizuhata Nobuhiro Takeda Norihiro Tokitoh 《Phosphorus, sulfur, and silicon and the related elements》2013,188(4-5):947-948
The reductive debromination of an very crowded bis(bromodiaryl- silyl)butadiyne 2 was performed with potassium graphite to give the corresponding 2-allenyl-1-benzosilole 3 was isolated as a main product. 相似文献
49.
Ali Ramazani Nahid Shajari Amir Tofangchi Mahyari Mehdi Khoobi Yavar Ahmadi Ali Souldozi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(12):2496-2502
Reactions of (N-isocyanimino)triphenylphosphorane with 1,1,1-trifluoroacetone in the presence of aromatic (or heteroaromatic) carboxylic acids (3-methylbenzoic acid, 1-naphthalenecarboxylic acid, 2-naphthalenecarboxylic acid, 2-furancarboxylic acid, and 2-thiophenecarboxylic acid) proceed smoothly at room temperature and in neutral conditions to afford sterically congested 1,1,1-trifluoro-2-(5-aryl-1,3,4-oxadiazol-2-yl)-2-propanol derivatives in high yields. The reaction proceeds smoothly and cleanly under mild conditions, and no side reactions were observed. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file. 相似文献
50.
A simple and rapid method for the preparation of a series of novel quinoxaline derivatives in the presence of Ag+ is reported. 相似文献