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Theoretical investigation of the oxidation pathways of HO•-initiated reactions of acrolein, methacrolein, and trans-crotonaldehydeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sabry El-Taher - Ab initio molecular-orbital calculations have been performed to investigate the reaction mechanisms of the HO•-initiated reactions of the α,β-unsaturated aldehydes: acrolein (ACR), methacrolein (MACR), and... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 21, 2009 Category: Chemistry Source Type: journals

Remarkable high-yielding chemical modification of gold nanoparticles using uncatalyzed click-type 1,3-dipolar cycloaddition chemistry and hyperbaric conditionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Hossein Ismaili, Abdolhamid Alizadeh, Kristen E. Snell, and Mark S. Workentin - Azide-terminated alkyl thiolate monolayer-protected gold nanoparticles (1-C12MPN) with a core size of 1.8 ± 0.2 nm were prepared. 1-C12MPN was modified in high yields via an uncatalyzed 1,3-dipolar... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 21, 2009 Category: Chemistry Source Type: journals

Design and synthesis of some biologically interesting natural and unnatural products based on organosulfur and selenium chemistryEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Thomas G. Back - Organosulfur and selenium chemistry has provided fertile ground for the discovery of novel synthetic methodology and for the design of bioactive molecules with potential therapeutic... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 20, 2009 Category: Chemistry Source Type: journals

Multi-component supramolecular synthesis of spirooxindoles catalyzed by β-cyclodextrin in waterEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Regati Sridhar, Boga Srinivas, Bandaru Madhav, Vutukuri Prakash Reddy, Yadavalli Venkata Durga Nageswar, and Kakulapati Rama Rao - A neutral and efficient one-pot three-component aqueous-phase synthesis is developed for various spirooxindole derivatives from isatin, malononitrile, and 1,3-dicarbonyl compounds in high yields by supramolecular... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 13, 2009 Category: Chemistry Source Type: journals

Benzimidazole quinoline derivatives An effective green fluorescent dye for bacterial imagingEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Mahalingam Malathi, Palathurai Subramaniam Mohan, Raymond J. Butcher, and Chidambaram Kulandaisamy Venil - A one-pot synthesis of benzimidazoles by condensing naphthyl or quinoline aldehyde with benzene-1,2-diamine has been reported. IR, 1H and 13C NMR, mass spectral, and CHN... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 7, 2009 Category: Chemistry Source Type: journals

Chemo- and regio-selective functionalization of Morita - Baylis - Hillman bromides with anthranilic acidEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Yusuf Zulykama, Ulagamani Uma, Palanisamy Chitra Devi, and Paramasivan T. Perumal - Nucleophilic substitution products of Morita - Baylis - Hillman adducts and their derivatives are valuable synthons. In an attempt to ameliorate the functionality of these functionalized motifs, we report... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 7, 2009 Category: Chemistry Source Type: journals

Direct halogenation of organic compounds with halides using oxone in water A green protocolEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
H. Firouzabadi, N. Iranpoor, and S. Kazemi - Direct bromination and iodination of various aromatic compounds with NaBr and NaI using oxone (2KHSO5·KHSO4·K2SO4) in water was accomplished successfully in high-to-excellent yields. The main... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - November 7, 2009 Category: Chemistry Source Type: journals

Synthesis and properties of ionic liquids based on 1-methyl-3-(2-phenethyl)imidazoliumEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Hossein Fakhraian and Azam Gorgi-douze - The synthesis and properties of three ionic liquids based on 1-methyl-3-(2-phenethyl)imidazolium cation ([MPIm]) and the chloride, tetrafluoroborate, and hexafluorophosphate anions have been investigated. The proposed... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 29, 2009 Category: Chemistry Source Type: journals

Structural control of Au and Au - Pd nanoparticles by selecting capping ligands with varied electronic and steric effectsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Patrick B. Murphy, Feng Liu, Stephen C. Cook, Nusrat Jahan, D. Gerrard Marangoni, T. Bruce Grindley, and Peng Zhang - Weakly interacting ligands including three Gemini surfactants, didodecyldimethylammonium bromide (DDAB), and amines (RNH2, R2NH, and R3N) were used to prepare Au nanoparticles (NPs). Aqueous Au... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 29, 2009 Category: Chemistry Source Type: journals

Cowaxanthone F, a new tetraoxygenated xanthone, and other anti-inflammatory and antioxidant compounds from Garcinia cowaEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Kanda Panthong, Nongporn Hutadilok-Towatana, and Ampai Panthong - A new tetraoxygenated xanthone, cowaxanthone F (1), as well as four known compounds, morelloflavone (2), volkensiflavone (3), morelloflavone-7″-O-glucoside (fukugiside, 4), and 1,6-dihydroxyxanthone (5), were isolated... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 29, 2009 Category: Chemistry Source Type: journals

Naturally occurring and synthetic polyyne glycosidesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Yanqing Pan, Todd L. Lowary, and Rik R. Tykwinski - Polyyne glycosides are a class of natural products that have been found in terrestrial plants, fungi, and marine algae. Many display interesting and potentially useful... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 29, 2009 Category: Chemistry Source Type: journals

Emitting-state properties of square-planar dithiocarbamate complexes of palladium(II) and platinum(II) probed by pressure-dependent luminescence spectroscopyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Caroline Genre, Geneviève Levasseur-Thériault, and Christian Reber - Temperature- and pressure-dependent Raman and luminescence spectra of four crystalline complexes of palladium(II) and platinum(II) with chelating diethyldithiocarbamate (EDTC) and pyrrolidine-N-dithiocarbamate (PDTC) ligands are reported.... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 27, 2009 Category: Chemistry Source Type: journals

Copolymerization of sterically demanding phosphine-olefins and 1-hexeneEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Jenny S.J. McCahill and Douglas W. Stephan - The copolymerization of 1-hexene with t-Bu2P(CH2)3CH=CH2 (1) or t-Bu2P(CH2)9CH=CH2 (2) has been achieved using CpMe2Ti(NPt-Bu3) as the precatalyst and B(C6F5)3, [Ph3C][B(C6F5)4], or [PhNMe2H][B(C6F5)4] as the... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 27, 2009 Category: Chemistry Source Type: journals

Water-promoted regioselective hydrothiolation of alkynesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sukalyan Bhadra and Brindaban C. Ranu - Water promotes hydrothiolation of unactivated alkynes efficiently without any catalyst or additive. The reaction at room temperature furnishes vinyl sulfides with high regioselectivity via anti-Markovnikov... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 27, 2009 Category: Chemistry Source Type: journals

A theoretical model study on the cyclic reaction of 4-hydroxybutanal catalyzed by Brønsted acidEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Qingyong Meng, Chenggen Zhang, and Ming-Bao Huang - For a theoretical model study on the cyclic reaction of 4-hydroxybutanal (4-OH-BL), we have examined five assumed reaction pathways (I - V) by performing the B3LYP calculations... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 23, 2009 Category: Chemistry Source Type: journals

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se - N heterocyclesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Andre Sutrisno, Andy Y.H. Lo, Joel A. Tang, Jason L. Dutton, Gregg J. Farrar, Paul J. Ragogna, Shaohui Zheng, Jochen Autschbach, and Robert W. Schurko - A preliminary study involving solid-state 77Se NMR spectroscopy and first principles calculations of 77Se NMR parameters in Se - N heterocycles is reported. 77Se CP/MAS NMR spectra... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 10, 2009 Category: Chemistry Source Type: journals

Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence MnIVMnIII complexesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sandra Schinzel and Martin Kaupp - . The EPR parameters of a series of dinuclear manganese(III,IV) complexes with mono(μ-oxo), bis(μ-oxo), (μ-oxo)(μ-carboxylato), bis(μ-oxo)(μ-carboxylato), and (μ-oxo)bis(μ-carboxylato) bridges were studied by broken-symmetry density functional... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 10, 2009 Category: Chemistry Source Type: journals

Out of one, many Using moment expansions of the virial relation to deduce universal density functionals from a single systemEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Paul W. Ayers and Juan I. Rodriguez - Moment expansions for density functionals are revisited. This allows for a simple proof of the equivalence between the integrodifferential virial relation and the coordinate-scaling equation.... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 9, 2009 Category: Chemistry Source Type: journals

Explorations of many-body relativistic wave equations within a one-dimensional modelEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Marcel Nooijen - A one-dimensional analog that reflects many of the features of the many-body Dirac equation is considered. The model can be solved numerically using a convenient... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 9, 2009 Category: Chemistry Source Type: journals

Catalyzed β scission of a carbenium ion III Scission observed in ab initio molecular dynamics simulationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Greg M. Berner and Allan L. L. East - The β scission (cracking) of branched carbenium ions have been observed in molecular dynamics simulations, possibly for the first time. Simulations were performed with molecular... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 8, 2009 Category: Chemistry Source Type: journals

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Melissa Gajewski and Mariusz Klobukowski - Density functional theory (DFT) calculations for M - (C10H12N2O84 - ) and M - (H2O)6, where M = Na+, K+, Rb+, Mg2+, Ca2+, and Sr2+, and (C10H12N2O84 - ) = EDTA4 - , were carried out at... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 7, 2009 Category: Chemistry Source Type: journals

Non-empirical derivation of the parameter in the B88 exchange functionalEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Peter Elliott and Kieron Burke - The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP.... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 6, 2009 Category: Chemistry Source Type: journals

A quantum mechanical approach to ligand binding Calculation of ligand - protein binding affinities for stromelysin-1 (MMP-3) inhibitorsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Jian Li and Charles. H. Reynolds - Linear-scaling quantum mechanical method was applied to calculate binding affinities of six stromelysin-1 (MMP-3) inhibitors with two different zinc binding groups (ZBGs). The entire protein... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 6, 2009 Category: Chemistry Source Type: journals

The Dewar - Chatt - Duncanson model reversed Bonding analysis of group-10 complexes [(PMe3)2M - EX3] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I)Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Catharina Goedecke, Pierre Hillebrecht, Till Uhlemann, Robin Haunschild, and Gernot Frenking - Quantum chemical calculations using BP86 with TZ2P basis sets were carried out to elucidate the structures and the bond - bond dissociation energies of the donor - acceptor complexes... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 6, 2009 Category: Chemistry Source Type: journals

Carbon - hydrogen vs. carbon - halogen oxidative addition of chlorobenzene to a cationic iridium(I) system A density functional theory studyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Hong Wu and Michael B. Hall - Density functional theory (DFT) is used to explore the competitive C−H and C−Cl oxidative additions (OA) of chlorobenzene to the cationic Ir(I) complex: [(PNP*)IrI]+ [PNP*... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 5, 2009 Category: Chemistry Source Type: journals

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation stateEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
A. B.P. Lever - Density functional theory and the polarized continuum model are used to derive the electronic structures of some open-shell, bis(bipyridine)ruthenium complexes bound to noninnocent quinonoid or... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 1, 2009 Category: Chemistry Source Type: journals

Charge density reconstitution from approximate exchange-correlation holesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Paola Gori-Giorgi, János G. Ángyán, and Andreas Savin - The electronic charge density and the expectation of any monoelectronic operator can be reconstructed by a density-weighted integral of the exchange-correlation hole. This property can... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - October 1, 2009 Category: Chemistry Source Type: journals

Neptunium(VII) in high-ionic-strength alkaline solutions [NpO2(OH)4]1 - or [NpO4(OH)2]3 - ?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
John E. C. Wren and Georg Schreckenbach - Relativistic density functional theory (ZORA-PBE, COSMO solvation) is used to address the title question, based on comparison with recent experimental data (1). Structural data (bond... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 30, 2009 Category: Chemistry Source Type: journals

The flattening phase transition in systems of trapped ionsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Taunia L. L. Closson and Marc R. Roussel - When the anisotropy of a harmonic ion trap is increased, the ions eventually collapse into a two-dimensional structure consisting of concentric shells of ions. This... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 30, 2009 Category: Chemistry Source Type: journals

Theoretical prediction of O - H, Si - H, and Si - C σ-bond activation reactions by titanium(IV) - imido complexEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki - The O - H σ-bond activation of methanol, the Si - H σ-bond activation of silane, and the Si - C σ-bond activation of methylsilane by titanium(IV) - imido complex (Me3SiO)2Ti(NSiMe3) were theoretically... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 30, 2009 Category: Chemistry Source Type: journals

Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases A computational study about their adducts with BX3 (X = F, Cl) and Al(CH3)3Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Mario Amati and Francesco Lelj - A computational investigation about the Lewis acid - base adducts between bases Cp2MH2 (M = Mo, W) and acids BX3 (X = F, Cl) and Al(CH3)3 is... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 29, 2009 Category: Chemistry Source Type: journals

Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine - iron(II) complexes A computational studyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Sven Tobisch - The density functional theory (DFT) method has been employed to unravel mechanistic intricacies of the 1,4-polymerization of 1,3-butadiene mediated by the [(η3-RC3H4)FeII(C15H11N3)(η2-C4H6)]+ terpyridine - iron(II) active catalyst... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 25, 2009 Category: Chemistry Source Type: journals

The analog of Koopmans’ theorem for virtual Kohn - Sham orbital energiesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Oleg Gritsenko and Evert Jan Baerends - An analog of Koopmans’ theorem is formulated for the energies, εa, of virtual Kohn - Sham (KS) molecular orbitals (MOs) from the requirement that the KS theory... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 24, 2009 Category: Chemistry Source Type: journals

A comparative study on the LDA + U and hybrid functional methods on the description of the electronic structure of YTiO3 under high pressureEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Z. Song, J. J. Yang, and J. S. Tse - The electronic structures of YTiO3 under pressure have been studied with LDA + U (local density approximation + Hubbard parameter) and hybrid functional methods. From... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 19, 2009 Category: Chemistry Source Type: journals

Tests of an exact-exchange-based density-functional theory on transition-metal complexesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Erin R. Johnson and Axel D. Becke - We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 18, 2009 Category: Chemistry Source Type: journals

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complexEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Luigi Cavallo, Steven P. Nolan, and Heiko Jacobsen - In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 17, 2009 Category: Chemistry Source Type: journals

Jones and magnetoelectric birefringence of pure substances A computational studyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We present the first investigation of condensed-phase effects on the Jones (and magnetoelectric) birefringence of a set of nondipolar (CCl4 and CS2) and dipolar (nitro-... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 16, 2009 Category: Chemistry Source Type: journals

NMR line shapes from AB spin systems in solids The role of antisymmetric spin - spin couplingEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Kristopher J. Harris, David L. Bryce, and Roderick E. Wasylishen - NMR parameters such as indirect nuclear spin - spin coupling (J), nuclear magnetic shielding (σ), direct dipolar coupling (D), and electric field gradient (V) are properly described... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 16, 2009 Category: Chemistry Source Type: journals

Finite-temperature effects in enzymatic reactions Insights from QM/MM free-energy simulationsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
We report potential-energy and free-energy data for three enzymatic reactions: carbon - halogen bond formation in fluorinase, hydrogen abstraction from camphor in cytochrome P450cam, and chorismate-to-prephenate Claisen... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 16, 2009 Category: Chemistry Source Type: journals

QSPR studies on normal boiling points and molar refractivities of organic compounds by correlation-ranking-based PCR and PC - ANN analyses of new topological indicesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Raouf Ghavami, Amir Najafi, and Bahram Hemmateenejad - The new topological indices (Sh indices) based on the distance sum and connectivity of a molecular graph, previously developed by our team, were extended to... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 16, 2009 Category: Chemistry Source Type: journals

Energy additivity in branched and cyclic hydrocarbonsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Hongwei Gao, Richard F. W. Bader, and Fernando Cortés-Guzmán - This paper considers the degree to which branched hydrocarbons obey a group additivity scheme for energy and population, extending the study of the known experimental... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 10, 2009 Category: Chemistry Source Type: journals

Kohn - Sham DFT and ligand-field theory Is there a synergy?Email this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Claus E. Schäffer and Jesper Bendix - In forming electronic states of the partially filled shell of transition-metal atomic and molecular systems, real, symmetry-based, fixed, Kohn - Sham eigenorbitals can be used to bridge... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 9, 2009 Category: Chemistry Source Type: journals

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent moleculesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
This study is aimed at developing an explicit solvent model for highly charged species such as polyoxometalates. The model includes solvent molecules in the first... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 9, 2009 Category: Chemistry Source Type: journals

Comprehensive study of some well-known molecular numerical integration methodsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Aisha El-Sherbiny and Raymond A. Poirier - In a previous study, we compared, both in terms of accuracy and efficiency, the performance of some of the well-known grids, which use the Becke... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - September 5, 2009 Category: Chemistry Source Type: journals

Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule Implications in oil asphaltene stabilityEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Yosadara Ruiz-Morales - The characterization of the stability of the fused aromatic region (FAR) in oil asphaltenes in terms of kinetic and thermodynamic stability is primary. Such an... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 24, 2009 Category: Chemistry Source Type: journals

Morphology-dependent luminescence from ZnO nanostructures An X-ray excited optical luminescence study at the Zn K-edgeEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Olga Lobacheva, Michael W. Murphy, Jun Young Peter Ko, and Tsun-Kong Sham - ZnO nanostructures have been synthesized by thermal evaporation on Si substrates. It is found that the morphologies of the nanostructures are governed by growth conditions... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 21, 2009 Category: Chemistry Source Type: journals

Rhodium(I) - (N-heterocyclic carbene) - diphosphine complexesEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Hongsui Sun, Xiao-Yan Yu, Paolo Marcazzan, Brian O. Patrick, and Brian R. James - Reactions of [RhCl(COE)(IPr)]2 (1) and [RhCl(COE)(IMes)]2 (2) (COE = cyclooctene; IPr = N,N′-bis(2,6-diisopropylphenyl)imidazolin-2-ylidene; IMes = N,N′-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene) with the diphosphines Ph2P(CH2)nPPh2 and 1,2-bis(diphenylphosphino)benzene (dppbz) give the... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 21, 2009 Category: Chemistry Source Type: journals

In situ high-pressure study of ammonia borane by Raman and IR spectroscopyEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Shuntai Xie, Yang Song, and Zhenxian Liu - Pressure-induced structural transformations of the ammonia borane complex (NH3·BH3) were investigated in diamond anvil cells by Raman spectroscopy and synchrotron IR spectroscopy up to 14 GPa... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 20, 2009 Category: Chemistry Source Type: journals

Dammarane triterpenoid saponins from Bacopa monnieriEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Pamita Bhandari, Neeraj Kumar, Bikram Singh, and Inderjeet Kaur - Bacopa monnieri is a well-known Ayurvedic Indian medicinal plant traditionally used as a memory enhancer. Its memory-enhancing effect is mainly attributed to dammarane triterpenoid saponins.... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 19, 2009 Category: Chemistry Source Type: journals

Synthesis and properties of ladder-type 1,4-dihydro-1,4-phosphasilinsEmail this article to a colleague. Save this article to My Clippings. Discuss or comment on this article.
Yi Ren, Thomas Linder, and Thomas Baumgartner - The synthesis and advanced characterization of a series of extended dithieno[2,3-b:3′,2′-e][1,4-dihydro-1,4]phosphasilins is reported, and their suitability as new building blocks for organic electronics is evaluated.... (Source: Canadian Journal of Chemistry)
Source: Canadian Journal of Chemistry - August 18, 2009 Category: Chemistry Source Type: journals