Search results for "3-d"
showing 10 items of 1132 documents
Experimental and theoretical push-pull Chemo- and regioselectivity in 1,3-Dipolar cycloaddition reactions: the case of benzotriazepin-5-one with mesi…
2007
A novel heterocyclic compound 3-mesityl-5-methyl-4,5,11,11a-tetrahydro-6H-[1,2,4]oxadiazolo [5,4-b][1,3,4]benzotriazepin-6-one 4 has been synthesised by a 1,3 dipolar cycloaddition (13DC) reaction of 1,3,4-benzotriazepin-5-one 1 with mesitylnitrile oxide 3. The reaction, beside its synthetic interest, has shown to be completely chemo- and regioselective. The structure of the compound was determined by X-ray crystallography and analysed by spectral methods (NMR and mass spectrometry). The molecular mechanism for the reaction has been studied using quantum mechanical calculations at the B3LYP/6-31G* theory level. Two mechanisms are possible for the formation of the cycloadduct 4. The first on…
Understanding the role of the Lewis acid catalyst on the 1,3-dipolar cycloaddition of N-benzylideneaniline N-oxide with acrolein: a DFT study
2007
Abstract The Lewis acid (LA) catalyzed 1,3-dipolar cycloaddition of N -benzylideneaniline N -oxide with acrolein has been studied using DFT calculations. Coordination of AlCl 3 to the acrolein oxygen atom produces a drastic change in the mechanism along the more favorable meta reactive channel. The process is characterized by a strong nucleophile/electrophile interaction allowing the formation of a zwitterionic intermediate, a Michael-type addition. The subsequent ring closure constitutes the rate-determining step. The energies obtained with the inclusion of solvent effect by means of the polarizable continuum model are in good agreement with experimental findings. Analysis of the global an…
Indāndiona atvasinājumu sintēze
2022
Indāndiona atvasinājumu sintēze. Savkins A., zinātniskais vadītājs Dr. ķīm. Kļimenkovs I. Bakalaura darbs, 86 lappuses, 39 attēli, 6 tabulas, 44 literatūras avoti, 38 pielikumi. Latviešu valodā. Bakalaura darba ietvaros tika sintezēti indān-1,3-diona atvasinājumi, kas var tikt lietoti organiskajos saules elementos kā fullerēnu nesaturošie elektronu akceptori. Sintezēti indān-1,3-diona atvasinājumi, kas benzola gredzenā satur aizvietotājus ar alkoksi- un alkilsulfanilgrupām.
1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates with methyl acrylate: a density functional th…
2011
Abstract A DFT study of the 1,3-dipolar cycloaddition of methyl acrylate to 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates, in the gas phase and in THF, has been carried out at the B3LYP/6-31G(d) level. Two stereoisomeric pathways, endo and exo, and two regioisomeric channels, 2-oxo-3,8-diazabicyclo[3.2.1]octane-6-ester and 7-ester products, have been considered. Thermodynamic and kinetic parameters calculated at room temperature have been analyzed. The regioselectivity has been interpreted using reactivity indices. It is generally found that the exo pathway is preferred and the formation of the 6-esters is dominant. The theoretical data obtained for the cycloadd…
Bis-1,2,4-triazolo[4,3-a:3′,4′-c]quinoxalines of pharmaceutical interest from 1,3-dipolar cycloaddition
2008
Abstract Various derivatives of the heterocyclic system 1,12,12a,12b-tetrahydrobis-1,2,4-triazolo[4,3-a:3′,4′-c]quinoxaline of pharmaceutical interest have been obtained by double site- and regio-selective 1,3-dipolar cycloaddition of arylnitrilimines to quinoxalines. No evidence for the formation of mono-adducts was obtained, at variance with literature reports. Specific studies to establish the exact stereochemistry of the bis-cycloadducts were undertaken.
Reconstruction of the internal structure of the pore system of a complex dinosaur eggshell (Megaloolithus siruguei)
2013
Despite the many reconstructions of fossil material that have recently appeared in the literature, dinosaur eggshells have never been reconstructed using computing techniques. Using the EMAC 3-D modelling methodology, we reconstruct a section of the Late Cretaceous Megaloolithus siruguei eggshell, which has a particularly complex pore system, exhibiting an intricate network of vertical, oblique, and horizontal pores.
Pathway-specificity in N-methyl-d-aspartate receptor-mediated synaptic inputs onto subplate neurons
2007
The subplate plays an important role in forming neuronal connections during early cortical development. We characterized by the use of whole-cell and cell-attached patch-clamp recordings in coronal brain slices from newborn mice (postnatal day [P] 0-3) the functional properties of two major pathways onto subplate neurons (SPn), the thalamocortical and the intra-subplate synaptic input. The two afferent pathways were stimulated extracellularly with bipolar electrodes placed in the thalamus and the subplate, respectively. Synaptically evoked and pharmacologically isolated N-methyl-d-aspartate receptor (NMDAR) -mediated responses with an onset latency of approximately 6 ms could be reliably re…
CCDC 912008: Experimental Crystal Structure Determination
2014
Related Article: Adrian Y. Houghton , Virve A. Karttunen , Cheng Fan , Warren E. Piers , and Heikki M. Tuononen|2013|J.Am.Chem.Soc.|135|941|doi:10.1021/ja311842r
Synthesis and antioproliferative activity of new derivatives containing the policyclic sistem 5,7:7,13-dimethanopyrazolo[3,4-b]pyrazolo[3'.4':2,3]aze…
2012
By reacting methylaminopyrazoles with hexane-2,5-dione in 1,4-dioxane in the presence of p-toluensulfonic acid, new derivatives containing the policyclic sistem 5,7:7,13-dimethanopyrazolo[3,4-b]pyrazolo[3'.4':2,3]azepino[4,5-f]azocine were obtained. The new synthesized compounds were tested preliminarly at 10 microM against five human cancer cell lines showing a range of inhibition of 20-62% against the most susceptible cell lines K562 and HCT116.
THE MATHEMATICAL MODELING OF METALS CONTENT IN PEAT
2015
Metals deposition in peat can aid to evaluate impact of atmospheric or wastewaters pollution and thus can be a good indicator of recent and historical changes in the pollution loading. For peat using in agriculture, industrial, heat production etc. knowledge of peat metals content is important. Experimental determination of metals in peat is very long and expensive work. Using experimental data the mathematical model for calculation of concentrations of metals in different points for different layers is developed. The values of the metals (Ca, Mg, Fe, Sr, Cu, Zn, Mn, Pb, Cr, Ni, Se, Co, Cd, V, Mo) concentrations in different layers in peat taken from Knavu peat bog from four sites are deter…