Showing papers in "Canadian Journal of Chemistry in 2014"
TL;DR: In this article, the Schrodinger equation was solved with the improved Rosen−Morse empirical potential energy model and the rotation-vibrational energy spectra and the unnormalized radial wave functions were obtained.
Abstract: We solve the Schrodinger equation with the improved Rosen−Morse empirical potential energy model. The rotation-vibrational energy spectra and the unnormalized radial wave functions have been obtain...
42 citations
TL;DR: OxC-beta exhibits immu- nological activity in a PCR gene expression array, indicating that carotenoid oxidation produces non-vitamin A products with immunomodulatory potential.
Abstract: Carotenoids are reported to have immunological effects independent of vitamin A activity. Although antioxidant activity has been suggested as a basis of action, the ability of carotenoids to autoxi...
39 citations
TL;DR: In this paper, the Schrodinger equation with the modified Rosen−Morse empirical potential model was solved to obtain rotation-vibrational energy spectra and unnormalized radial wave functions.
Abstract: We solve the Schrodinger equation with the modified Rosen−Morse empirical potential model to obtain rotation-vibrational energy spectra and unnormalized radial wave functions. The vibrational energ...
39 citations
TL;DR: In this article, the authors used density functional calculations in terms of geometry, Gibbs free energy, energy gap, and energy gap gap to find a novel sensor for phosgene molecules.
Abstract: To find a novel sensor for phosgene molecules, phosgene adsorption on Al12N12 nanocage was studied by using density functional calculations in terms of geometry, Gibbs free energy, energy gap, enth...
35 citations
TL;DR: In this paper, the improved Tietz empirical potential energy model was used to solve the Schrodinger equation with the rotation-vibrational energy spectra and the unnormalized radial wave functions.
Abstract: We solve the Schrodinger equation with the improved Tietz empirical potential energy model. The rotation-vibrational energy spectra and the unnormalized radial wave functions have been obtained. The vibrational energy levels predicted by using the improved Tietz potential model for the 51Δg state and C1Πu state of the Na2 molecule are in good agreement with the experimental Rydberg−Klein−Rees data.
32 citations
TL;DR: Pseudo-first-order rate constants for the polymerization of rac-lactide with dimeric (nacnacBnCu(μ-OiPr))2 were given in this paper.
Abstract: Pseudo-first-order rate constants for the polymerization of rac-lactide with dimeric (nacnacBnCu(μ-OiPr))2 (nacnacBn = deprotonated N,N′-dibenzyl-2-amino-4-imino-pent-2-ene), 1, in acetonitrile, TH...
26 citations
TL;DR: In this paper, a simple, convenient, and efficient synthesis of 2-(1H-indol-3-yl)-2,3′-biindolin-1-one derivatives has been developed by the oxidative trimeric reaction of indoles using the TEMPO/CuCl2 catalyst.
Abstract: A simple, convenient, and efficient synthesis of 2-(1H-indol-3-yl)-2,3′-biindolin-3-one derivatives has been developed by the oxidative trimeric reaction of indoles using the TEMPO/CuCl2 catalyst s...
25 citations
TL;DR: A range of xanthates (R′3P)2CuS2COR [R′ = Ph, R = Et (1), i-Pr (2), t-Bu (3), T-Amyl (4), R′ = n-Bu, R= Et (6), Bun (7)], M(S 2COR)2 as mentioned in this paper
Abstract: A range of xanthates (R′3P)2CuS2COR [R′ = Ph, R = Et (1), i-Pr (2), t-Bu (3), t-Amyl (4); R′ = PhO, R = Et (5), R′ = n-Bu, R = Et (6), Bun (7)], M(S2COR)2 [M = Sn R = Et (8); Zn, R = Et (10), i-Pr ...
25 citations
TL;DR: Sodium alginate and magnetic iron oxide nanoparticles were combined to produce magnetic nanocomposite beads that were used for the removal of Cu(II) from aqueous solutions at a temperature of 25 °C as discussed by the authors.
Abstract: Sodium alginate and magnetic iron oxide nanoparticles were combined to produce magnetic nanocomposite beads that were used for the removal of Cu(II) from aqueous solutions at a temperature of 25 °C...
25 citations
TL;DR: In this paper, four possible reaction pathways of phenol and hydroxyl radical reaction were investigated theoretically by density functional theory (DFT) B3LYP with the 6-31+G(d,p) calculations under th...
Abstract: Four different possible reaction pathways of phenol and hydroxyl radical reaction were investigated theoretically by density functional theory (DFT) B3LYP with the 6-31+G(d,p) calculations under th...
24 citations
TL;DR: In this article, the Schrodinger equation was solved with the improved Rosen−Morse potential energy model in D spatial dimensions and the D-dimensional rotation-vibrational energy spectra were obtained by using the supersymmetric shape invariance approach.
Abstract: We solve the Schrodinger equation with the improved Rosen−Morse potential energy model in D spatial dimensions. The D-dimensional rotation-vibrational energy spectra have been obtained by using the supersymmetric shape invariance approach. The energies for the 33∑g+ state of the Cs2 molecule and the 51Δg state of the Na2 molecule increase as D increases in the presence of fixed vibrational quantum number and various rotational quantum numbers. We observe that the change in behavior of the vibrational energies in higher dimensions remains similar to that of the three-dimensional system.
TL;DR: Strain-promoted alkyne−nitrone cycloaddition reactions represent a bioorthogonal labeling strategy that is both very rapid and at the same time efficient and selective.
Abstract: Strain-promoted alkyne−nitrone cycloaddition (SPANC) reactions represent a bioorthogonal labeling strategy that is both very rapid and at the same time efficient and selective. Nitrones provide inc...
TL;DR: In this paper, a series of spiro-pyranoxindole derivatives were prepared in good yields via a three-component reaction of isatins with activated methylene reagents and kojic acid using 1,4-diazabicyclo[2.2] octa...
Abstract: A series of spiro-pyranoxindole derivatives were prepared in good yields via a three-component reaction of isatins with activated methylene reagents and kojic acid using 1,4-diazabicyclo[2.2.2]octa...
TL;DR: In this article, a miniaturized solid contact polyvinyl chloride membrane electrode based on the bis[(2-(hydroxyethylimino)phenolato]copper(II) complex has been prepared for the determination of Cu (II) ion in real samples.
Abstract: A miniaturized solid-contact polyvinyl chloride membrane electrode based on the bis[(2-(hydroxyethylimino)phenolato]copper(II) complex has been prepared for the determination of Cu(II) ion in real samples. The influence of coating membrane composition, pH, and possible interfering cations on the response of the ion-selective electrode was investigated. A number of membranes at different compositions were prepared and their Cu2+ sensing capabilities were investigated. The best results for Cu2+ sensing was obtained for the electrode membrane containing ionophore − 2-nitrophenyloctyl ether – polyvinyl chloride and potassium tetrakis(p-chlorophenyl)borate in a ratio of 4:65:30:1 (w/w, mg), respectively. The prepared electrode exhibited a near-Nernstian response (28.3 mV/decade) to Cu2+ in the concentration range from 1.0 × 10−6 to 1.0 × 10−1 mol/L with a limit of detection of 8.3 × 10−7 mol/L. The potentiometric response of the electrode was independent from the pH of the test solution in the pH range of 3.0–...
TL;DR: In this paper, the first principle density functional approach was used to analyze three dichloro-substituted (1,3-thiazol-2-yl)acetamides.
Abstract: We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss ...
TL;DR: In this paper, a molecular dynamics investigation was performed to study the effect of the solvents acetone and cyclohexanone on the crystal habits of hexogen, and the results showed that the adsorption e...
Abstract: In this work, a molecular dynamics investigation was performed to study the effect of the solvents acetone and cyclohexanone on the crystal habits of hexogen. The results show that the adsorption e...
TL;DR: In this article, Nanostructured materials with high surface areas and high surface area are used for catalysis in chemical production, energy processing, air purification, water treatment, food processing, and the life sciences.
Abstract: Catalysis plays a key role in chemical production, energy processing, air purification, water treatment, food processing, and the life sciences. Nanostructured materials with high surface areas and...
TL;DR: The extremely bulky aryl/silyl secondary amines, HN(Ar)(SiMe3), Ar = C6H2-i-Pr2(CPh3)-2,6,4 (LDipH), or C 6H2{C(H)Ph2}2, 6, 4 (Lt-BuH) have been synthesized.
Abstract: The extremely bulky aryl/silyl secondary amines, HN(Ar)(SiMe3), Ar = C6H2-i-Pr2(CPh3)-2,6,4 (LDipH), C6H2{C(H)Ph2}2-i-Pr-2,6,4 (L†H), or C6H2{C(H)Ph2}2-t-Bu-2,6,4 (Lt-BuH), have been synthesized vi...
TL;DR: The complexations of three steroidal neuromuscular blocking agents, rocuronium, vecur onium, and pancuronium, by the cucurbit[7]uril host molecule have been investigated in aqueous solution using 1H NMR spectroscopy and ESI mass spectrometry.
Abstract: The complexations of three steroidal neuromuscular blocking agents, rocuronium, vecuronium, and pancuronium, by the cucurbit[7]uril host molecule have been investigated in aqueous solution using 1H...
TL;DR: In this article, the transfer of coherent nuclear oscillations between an excitation energy donor and an acceptor in a simple dimeric electronic system coupled to an unstructured thermodynamic bath and some pr...
Abstract: We study transfer of coherent nuclear oscillations between an excitation energy donor and an acceptor in a simple dimeric electronic system coupled to an unstructured thermodynamic bath and some pr...
TL;DR: In this article, a protocol for synthesizing trans-A2B2-porphyrins through a TFA-catalyzed condensation reaction between various aldehydes and dipyrromethanes has been developed.
Abstract: A new efficient and mild protocol for synthesizing a series of trans-A2B2-porphyrins through a TFA-catalyzed condensation reaction between various aldehydes and dipyrromethanes has been developed. ...
TL;DR: The limit of detection of 4-nitrothiophenol adsorbed onto the surface of a platform fabricated by nanosphere lithography was investigated by surface-enhanced Raman spectroscopy.
Abstract: The limit of detection of 4-nitrothiophenol adsorbed onto the surface of a platform fabricated by nanosphere lithography is investigated by surface-enhanced Raman spectroscopy. Critical factors suc...
TL;DR: In this paper, the first method for digital microfluidics-based strong cation-exchange solid-phase extractions is presented, where liquid droplets are separated into different phases.
Abstract: We present the first method for digital microfluidics-based strong cation-exchange solid-phase extractions. Digital microfluidics is a microscale fluid handling technique in which liquid droplets a...
TL;DR: In this article, the absorption spectra of 11 rhenium(I) complexes with photoisomerizable stilbene-like ligands have been investigated by means of density functional theory.
Abstract: The absorption spectra of 11 rhenium(I) complexes with photoisomerizable stilbene-like ligands have been investigated by means of density functional theory (DFT). The electronic structures of the g...
TL;DR: In this paper, the effect of methoxy carbonyl substitution on the C1 position of oxabenzonorbornadienes undergoing palladium-catalyzed nucleophilic ring opening was investigated with a variety of aryl ionics.
Abstract: The effect of ethyl and methoxycarbonyl substitution on the C1 position of oxabenzonorbornadienes undergoing palladium-catalyzed nucleophilic ring opening was investigated with a variety of aryl io...
TL;DR: Transverse-field muon spin rotation (TF-μSR) spectra have been recorded for free radicals formed by positive muon irradiation of nine different divalent germanium compounds.
Abstract: Transverse-field muon spin rotation (TF-μSR) spectra have been recorded for free radicals formed by positive muon irradiation of nine different divalent germanium compounds. Muon-electron hyperfine...
TL;DR: A new Ce(III) ion imprinted polymer (Ce(III)-IIP) was successfully prepared based on the matrix material of ordered mesop... as mentioned in this paper, which can be used for selective removal of Ce (III) from aqueous solutions.
Abstract: A new Ce(III) ion imprinted polymer (Ce(III)-IIP), which can be used for selective removal of Ce(III) from aqueous solutions, was successfully prepared based on the matrix material of ordered mesop...
TL;DR: In this paper, a fluorescent sensor based on quinoline derivative was designed and synthesized for detecting copper ions in a near-aqueous media, according to its extra-nuclear structure.
Abstract: In this work, a novel fluorescent sensor based on a quinoline derivative was designed and synthesized for detecting copper ions in a near-aqueous media. According to its extra-nuclear structure, co...
TL;DR: In this article, a series of palladium(II) and platinum (II) complexes with thiocyanate, halide, and dithiocarbamate ligands are presented.
Abstract: Temperature-dependent luminescence spectra for a series of palladium(II) and platinum(II) complexes with thiocyanate, halide, and dithiocarbamate ligands are presented. All complexes show broad d−d...
TL;DR: In this article, the synthesis of the hexagermane Pri3Ge(GePh2)4GePri3 was achieved starting from the cyclotetragermanes (Ph2Ge)4.
Abstract: The synthesis of the hexagermane Pri3Ge(GePh2)4GePri3 was achieved starting from the cyclotetragermane (Ph2Ge)4. Ring-opening of (Ph2Ge)4 with Br2 yielded Br(GePh2)4Br that was converted to H(GePh2...