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Computational Study for the Aromatic Nucleophilic Substitution Reaction on 1-Dimethylamino-2,4-bis(trifluoroacetyl)-naphthalene with Amines  [PDF]
Norio Ota, Tomohiro Nakada, Takumi Shintani, Yasuhiro Kamitori, Etsuji Okada
International Journal of Organic Chemistry (IJOC) , 2018, DOI: 10.4236/ijoc.2018.83020
Abstract: Our previous research showed that aliphatic amines were put in order of high reactivity as “ethylamine > ammonia > t-butylamine > diethylamine” on the aromatic nucleophilic substitution of 1-dimetylamino-2,4-bis(trifluoroacetyl)-naphthalene 1 in acetonitrile. The DFT calculation study (B3LYP/6-31G* with solvation model) for the reactions of 1 with above four amines rationally explained the difference of each amines reactivity based on the energies of their Meisenheimer complexes 3 which are assumed to formed as the reaction intermediates in the course of the reaction giving the corresponding N-N exchange products 2. Intramolecular hydrogen bond between amino proton in 1-amino group and carbonyl oxygen in 2-trifluoroacetyl group stabilizes Meisenheimer complexes 3 effectively, and accelerates the substitution reaction from 1 to 2. Our calculation results also predicted that the above order of amines is also true if less polar toluene is used as a solvent instead of acetonitrile even though more enhanced conditions are required.
Chemistry of polyhalogenated nitrobutadienes, 10: Synthesis of highly functionalized heterocycles with a rigid 6-amino-3-azabicyclo[3.1.0]hexane moiety  [cached]
Viktor A. Zapol’skii,Jan C. Namyslo,Armin de Meijere,Dieter E. Kaufmann
Beilstein Journal of Organic Chemistry , 2012, DOI: 10.3762/bjoc.8.69
Abstract: The nitropolychlorobutadienes 3, 4 are valuable building blocks for various amination and successive heterocyclization products. Nucleophilic substitution reactions of the partially protected, bioactive amines 1, 2 with either vinyl, imidoyl or carbonyl chlorides result in the formation of the enamines 11, 12, 13, 16, 25, the amidine 6, and the amides 20, 21, respectively. In the following, cyclization to the highly functionalized pyrazoles 27, 28, pyrimidine 26 and pyridopyrimidine 24 succeeded. Deprotection of 21, 12 and 28 proved to be only partially feasible.
Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory  [PDF]
Y. Saeed,K. Zhao,N. Singh,R. Li,J. E. Anthony,A. Amassian,U. Schwingenschl?gl
Physics , 2013, DOI: 10.1016/j.cplett.2013.08.023
Abstract: The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and optical properties of pentacene, TIBS-CF$_{3}$-pentacene, and TIPS-pentacene. The results are compared with experimental absorption spectra of solutions and the complex dielectric function of thin films in the 1 eV to 3 eV energy range. In all cases, the band gaps of the isolated molecules are found to be smaller than those of the crystals. The absorption spectra and dielectric function are interpreted in terms of the transitions between the highest occupied molecular orbitals and lowest unoccupied molecular orbitals. The bands associated to C and Si atoms connecting the functional side group to the pentacene in the (6,13) positions are found to be the main contributors to the optical transitions. The calculated dielectric functions of thin films agree with the experimental results. A redshift is observed in crystals as compared to molecules in experiment and theory both, where the amplitude depends on the packing structure.
Synthesis of 3-(phenylazo)-1,2,4-triazoles by a nucleophilic reaction of primary amines with 5-chloro-2,3-diphenyltetrazolium salt via mesoionic 2,3-diphenyltetrazolium-5-aminides
Shuki Araki,Satoshi Hirose,Yoshikazu Konishi,Masatoshi Nogura
Beilstein Journal of Organic Chemistry , 2009, DOI: 10.3762/bjoc.5.8
Abstract: The reactions of a 5-chloro-2,3-diphenyltetrazolium salt with amines have been examined. In the presence of an inorganic base such as NaHCO3, primary and secondary amines undergo a nucleophilic substitution to give the corresponding 5-aminotetrazolium salts. When triethylamine is used as a base, primary amines give 3-phenylazo-1,2,4-triazoles. A plausible dual-path mechanism is proposed for the formation of the triazoles via Type B mesoionic tetrazolium-5-aminides.
Polymeric Nanohydrogels of Poly(N-Isopropylacrylamide) Combined with Others Functionalized Monomers: Synthesis and Characterization  [PDF]
Lissette Agüero Luztonó, Yuneivy Cepero Donates, Luis Guillermo Guerrero Ramirez, Addys González Palomo, Dionisio Zaldivar Silva, Issa Katime
Journal of Biomaterials and Nanobiotechnology (JBNB) , 2014, DOI: 10.4236/jbnb.2014.51005

Nanohydrogels from inverse microemulsion (w/o) polymerization, at 25°C, of N-isopropylacrylamide (NIPA) and functionalized monomers are described. The functionalized monomers were: N-(pyridine-4-ylmethyl) acrylamide (NP4MAM) and tert-butyl 2-acrylamidoethyl carbamate (2AAECM). The polymeric nanohydrogel obtained was characterized by attenuated total reflectance Fourier-transformed infrared spectroscopy (ATR-FTIR) and proton nuclear magnetic resonance spectrometry (1HNMR), while their morphology and particle size was assessed by scanning electron microscopy (SEM) and dynamic light scattering. Their thermal properties were studied by Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). As a preliminary measure of biocompatibility, in vitro evaluations of the nanohydrogels were carried out by cellular toxicity (colon carcinoma cells, CT

Extension of the PNA world by functionalized PNA monomers eligible candidates for inverse Diels Alder Click Chemistry  [cached]
Manfred Wiessler, Waldemar Waldeck, Ruediger Pipkorn, Christian Kliem, Peter Lorenz, Heinz Fleischhacker, Manuel Hafner, Klaus Braun
International Journal of Medical Sciences , 2010,
Abstract: Progress in genome research led to new perspectives in diagnostic applications and to new promising therapies. On account of their specificity and sensitivity, nucleic acids (DNA/RNA) increasingly are in the focus of the scientific interest. While nucleic acids were a target of therapeutic interventions up to now, they could serve as excellent tools in the future, being highly sequence-specific in molecular diagnostics. Examples for imaging modalities are the representation of metabolic processes (Molecular Imaging) and customized therapeutic approaches (“Targeted Therapy”). In the individualized medicine nucleic acids could play a key role; this requires new properties of the nucleic acids, such as stability. Due to evolutionary reasons natural nucleic acids are substrates for nucleases and therefore suitable only to a limited extent as a drug. To use DNA as an excellent drug, modifications are required leading e.g. to a peptide nucleic acid (PNA). Here we show that an easy substitution of nucleobases by functional molecules with different reactivity like the Reppe anhydride and pentenoic acid derivatives is feasible. These derivatives allow an independent multi-ligation of functionalized compounds, e.g. pharmacologically active ones together with imaging components, leading to local concentrations sufficient for therapy and diagnostics at the same time. The high chemical stability and ease of synthesis could enhance nucleic chemistry applications and qualify PNA as a favourite for delivery. This system is not restricted to medicament material, but appropriate for the development of new and highly efficient drugs for a sustainable pharmacy.
Synthesis and Polymerizability of Atom-Bridged Bicyclic Monomers  [PDF]
Henry K. Hall
Polymers , 2012, DOI: 10.3390/polym4041674
Abstract: ¨The synthesis and polymerizability of atom-bridged bicyclic monomers was surveyed. The monomers included lactams, ureas, urethanes, lactones, carbonates, ethers, acetals, orthoesters, and amines. Despite widely-varying structures, they almost all polymerized to give polymers with monocyclic rings in the chain. The polymerizations are grouped by mechanism: uncoordinated anionic, coordinated anionic, and cationic.
Homoallylic amines by reductive inter- and intramolecular coupling of allenes and nitriles  [cached]
Peter Wipf,Marija D. Manojlovic
Beilstein Journal of Organic Chemistry , 2011, DOI: 10.3762/bjoc.7.94
Abstract: The one-pot hydrozirconation of allenes and nitriles followed by an in situ transmetalation of the allylzirconocene with dimethylzinc or zinc chloride provides functionalized homoallylic amines. An intramolecular version of this process leads to 3-aminotetrahydrofurans and 3-aminotetrahydropyrans.
α(δ')-Michael Addition of Alkyl Amines to Dimethyl (E)-hex-2-en-4-ynedioate: Synthesis of α,β-Dehydroamino Acid Derivatives  [PDF]
Arjun S. Chavan,Jie-Cheng Deng,Shih-Ching Chuang
Molecules , 2013, DOI: 10.3390/molecules18032611
Abstract: The direct nucleophilic addition of alkyl amines to the α(δ')-carbon atom of dimethyl ( E)-hex-2-en-4-ynedioate to generate α,β-dehydroamino acid derivatives is reported. Herein, we have studied the reactivity of various primary and secondary alkyl amines in the α-selective nucleophilic conjugate addition to conjugated dimethyl ( E)-hex-2-en-4-ynedioate. The reaction with primary alkyl amines gives only the (2 E,4 E)-stereoisomer, while that with secondary alkyl amines gives the (2 E,4 E) and (2 Z,4 E)-stereoisomers of dimethyl (2-alkylamino)-muconic ester.
New Adducts of Lapachol with Primary Amines
Santos, Mirelly D. F.;Litivack-Junior, José T.;Antunes, Roberto V.;Silva, Tania M. S.;Camara, Celso A.;
Journal of the Brazilian Chemical Society , 2011, DOI: 10.1590/S0103-50532011000400025
Abstract: new adducts of lapachol with neat primary aliphatic amines were obtained in a solvent-free reaction in good to reasonable yields (52 to 88%), at room temperature. the new compounds containing a phenazine moiety were obtained from suitable functionalized aminoalkyl compounds, including ethanolamine, 3-propanolamine, 2-methoxy-ethylamine, 3-methoxy-propylamine, n-butylamine and 2-phenetylamine.
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