Search Results - "Mawhinney, Robert C."

Identification of a mammalian silicon transporter by Ratcliffe, Sarah, Jugdaohsingh, Ravin, Vivancos, Julien, Marron, Alan, Deshmukh, Rupesh, Ma, Jian Feng, Mitani-Ueno, Namiki, Robertson, Jack, Wills, John, Boekschoten, Mark V, Müller, Michael, Mawhinney, Robert C, Kinrade, Stephen D, Isenring, Paul, Bélanger, Richard R, Powell, Jonathan J

“…Silicon (Si) has long been known to play a major physiological and structural role in certain organisms, including diatoms, sponges, and many higher plants,…”
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Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies by Lefrancois-Gagnon, Kevin M., Mawhinney, Robert C.

“…Substituents modulate reactions, but their effects are commonly described by using proxies to their functional group properties. Substituent descriptors from…”
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Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules by Lefrancois‐Gagnon, Kevin M., Mawhinney, Robert C.

“…Traditionally, substituents are described not by their intrinsic properties, but by their effect elsewhere in a molecule. However, the quantum theory of atoms…”
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Isothiirane: A Molecular Structure Dilemma Resolved by Maley, Steven M., Mawhinney, Robert C.

“…The electronic structure of molecules is routinely assessed using a number of methodologies including Bader's Quantum Theory of Atoms in Molecules (QTAIM) and…”
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Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules by Lefrancois‐Gagnon, Kevin M., Mawhinney, Robert C.

“…The quantum theory of atoms in molecules (QTAIM) provides a theoretical foundation to determine the properties of functional groups through additive atomic…”
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Silicon Forms a Rich Diversity of Aliphatic Polyol Complexes in Aqueous Solution by Vis, Bradley M, Wen, Jiali, Mellerup, Soren K, Merchant, Roger D, Mawhinney, Robert C, Kinrade, Stephen D

“…A detailed examination of aqueous Si complexation by alditols and aldonic acids was conducted using high-sensitivity 29Si NMR spectroscopy of isotopically…”
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Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution by Maley, Steven M., Mawhinney, Robert C

“…Tetracyanodiphenoquinodimethane (TCNDQ) and tetracyanopyrenoquinodimethane (TCNP) are larger cyanocarbons related to tetracyanoethylene (TCNE) and…”
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The electron affinities of TCNE and TCNQ: the effect of silicon substitution by Maley, Steven M., Esau, Crystal, Mawhinney, Robert C.

“…The cyanocarbons tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ) are important electron acceptors used in organic electronic applications. A…”
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An examination of the effects of borate group proximity on phosphine donor power in anionic (phosphino)tetraphenylborate ligands by Tassone, Joseph P., Mawhinney, Robert C., Spivak, Gregory J.

“…The ligand electron-donating abilities are compared among a series of monodentate, anionic (phosphino)tetraphenylborate phosphines [Ph4P][Ph2P-R-C6H4BPh3]…”
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A computational study of the 1,3-dipolar cycloaddition reaction mechanism for nitrilimines by Mawhinney, Robert C, Muchall, Heidi M, Peslherbe, Gilles H

“…The [3+2] and [1+2] cycloaddition pathways between ethene and a series of 13 nitrilimines (R 1 CNNR 2 ) have been examined by density functional theory…”
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Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective by Smith, Ashlyn P, McKercher, Adrienne E, Mawhinney, Robert C

“…Substituent effects are ubiquitous in chemistry and the most fundamental is the inductive effect. In this study, the so-called inductive effect was probed in…”
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Density Functional Study of Lithium Hexamethyldisilazide (LiHMDS) Complexes:  Effects of Solvation and Aggregation by Popenova, Svetlana, Mawhinney, Robert C, Schreckenbach, Georg

“…The title compound, lithium hexamethyldisilazide (LiHMDS), has been studied using modern quantum-chemical methods in the form of the B3LYP approach. Monomers,…”
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Interaction of carbon monoxide with small metal clusters: a DFT, electrochemical, and FTIR study by Adams, Brian D, Asmussen, Robert M, Chen, Aicheng, Mawhinney, Robert C

“…The adsorption of CO molecules onto small metal clusters was studied using density functional theory (DFT) calculations, and experimental electrochemical and…”
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Characterizing Nitrilimines with Nuclear Magnetic Resonance Spectroscopy. A Theoretical Study by Mawhinney, Robert C, Peslherbe, Gilles H, Muchall, Heidi M

“…The 13C chemical shifts in selected nitrilimines, nitriles, acetylenes, allenes, and singlet carbenes have been calculated using density-functional theory…”
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Lowest Singlet and Triplet Potential Energy Surfaces of S2N2 by Mawhinney, Robert C, Goddard, John D

“…Forty four stationary points have been located on the lowest singlet and triplet potential energy surfaces of S2N2. Ten minima and ten saddle points on the…”
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Using the nitro group to induce π-stacking in terthiophenes by Sears, Wendy A, MacKinnon, Craig D, Mawhinney, Robert C, Sinnemaki, Lauren C, Johnson, Matthew J, Winter, A. John, Robertson, Craig M

“…A new synthetic route to mononitrated oligothiophenes is described, as well as the preparation of halogenated derivatives (Br, I) thereof. An unusual deep red…”
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NMR quantum computing: applying theoretical methods to designing enhanced systems by Mawhinney, Robert C., Schreckenbach, Georg

“…Density functional theory results for chemical shifts and spin–spin coupling constants are presented for compounds currently used in NMR quantum computing…”
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Unactivated Pd-catalyzed oxidative cross-coupling reactions of arenes with benzene: a theoretical and experimental study by Higginson, Niall, Campbell, Karen, Quance, Melissa, Cuninghame, Sean, Gottardo, Christine, Mawhinney, Robert C.

“…Oxidative C–H bond activated palladium-catalyzed aromatic cross-coupling reactions offer advantages of fewer required synthetic steps but disadvantages of loss…”
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A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes by Mawhinney, Robert C, Muchall, Heidi M, Lessard, Jean

“…The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and…”
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Assessment of density functional theory for the prediction of the nature of the oxirene stationary point by Mawhinney, Robert C, Goddard, John D

“…The nature of the stationary point of oxirene, cyclic C 2H 2O, has been examined using selected GGA and hybrid functionals in combination with a number of…”
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