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Nitrogen Heterocycles (nitrogen + heterocycle)
Selected AbstractsNitrogen heterocycles and bacteriaENVIRONMENTAL MICROBIOLOGY, Issue 4 2006An annotated selection of World Wide Web sites relevant to the topics in Environmental Microbiology No abstract is available for this article. [source] Base-Catalysed Intramolecular Hydroamination of Vinyl Sulfides,EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, Issue 11 2009Coralie Quinet Abstract Small amounts of n -butyllithium catalyse the highly efficient hydroamination of a large variety of vinyl sulfides. This novel methodology offers an easy access to a wide range of nitrogen heterocycles, including simple pyrrolidines and piperidines, as well as more complex bicyclic compounds. Subsequent transformations of the sulfur group led to the formation of functionalised alkaloid-like substructures.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009) [source] Catalytic Dicyanative 5- exo- and 6- endo -Cyclization Triggered by Cyanopalladation of AlkynesADVANCED SYNTHESIS & CATALYSIS (PREVIOUSLY: JOURNAL FUER PRAKTISCHE CHEMIE), Issue 5 2010Shigeru Arai Abstract A stereoselective dicyanative 5- exo- and 6- endo -cyclization using various enynes has been investigated. The mode of cyclization is critically controlled by the structure of the substrates. For example, N -allyl derivatives prefer 5- exo -cyclization, while methacryloyl amides are transformed to the corresponding lactams with tetra -substituted carbons at the alpha-position via 6- endo -cyclization. Both reactions include syn -cyanopalladation to carboncarbon triple bonds in the initial step, and sequential cyclization followed by reductive elimination in one operation enables the construction of the highly functionalized nitrogen heterocycles. The scope of suitable substrates and a proposed mechanism are also described. [source] Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYPJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2003Jason D. Thompson Abstract We have recently developed a new Class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for calculations on molecules containing H, Li, C, N, O, F, Si, S, P, Cl, and Br by Hartree,Fock theory and by hybrid density functional theory (DFT) based on the modified Perdew,Wang density functional with several basis sets. In the present article we extend CM3 to semiempirical molecular orbital theory, in particular Austin Model 1 (AM1) and Parameterized Model 3 (PM3), and to the popular BLYP and B3LYP DFT and hybrid DFT methods, respectively. For the BLYP extension, we consider the 6-31G(d) basis set, and for the B3LYP extension, we consider three basis sets: 6-31G(d), 6-31+G(d), and MIDI!6D. We begin with the previous CM3 strategy, which involves 34 parameters for 30 pairs of elements. We then refine the model to improve the charges in compounds that contain N and O. This modification, involving two new parameters, leads to improved dipole moments for amides, bifunctional H, C, N, O compounds, aldehydes, ketones, esters, and carboxylic acids; the improvement for compounds not containing N results from obtaining more physical parameters for carbonyl groups when the OCN conjugation of amides is addressed in the parameterization. In addition, for the PM3 method, we added an additional parameter to improve dipole moments of compounds that contain bonds between C and N. This additional parameter leads to improved accuracy in the dipole moments of aromatic nitrogen heterocycles with five-membered rings. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1291,1304, 2003 [source] Multinuclear magnetic resonance, electrospray ionization time-of-flight mass spectral and molecular modelling characterization of lithocholic acid amide esters with various nitrogen heterocyclesMAGNETIC RESONANCE IN CHEMISTRY, Issue 8 2003Elina Virtanen Abstract 1H, 13C and 15N NMR and electrospray ionization time-of-flight mass spectrometric characterizations of five lithocholate esters of piperazine diamides are described. Two of them are cholaphane-type cyclic structures esterified with 2,2,-bipyridine-4,4 , - and pyridine-2,6-dicarboxylic acid and the other three esters are open structures comprising two or four lithocholyl residues. The conformational preferences of the dimeric congeners were examined by using molecular modelling and variable-temperature 1H NMR techniques. Copyright © 2003 John Wiley & Sons, Ltd. [source] | ||||||||||