@article {2399,
	title = {Orientational order of near D-3h solutes in nematic liquid crystals},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {15},
	year = {2009},
	note = {ISI Document Delivery No.: 437KLTimes Cited: 2Cited Reference Count: 49Danilovic, Zorana Burnell, E. Elliott},
	month = {Apr},
	pages = {11},
	type = {Article},
	abstract = {Solutes that are similar in size, have a shape that is close to D-3h symmetry but contain dissimilar substituent groups (methyl versus chloro, contributing different electrostatic interactions to the anisotropic intermolecular potential), are used to delineate the short- and long-range anisotropic intermolecular interactions that lead to solute orientational order in nematic liquid crystals. The short-range interactions should be similar for all solutes and for D-3h symmetry should yield a single independent order parameter, whereas the long-range interactions are expected to differ with solute. Short-range size and shape mechanisms account for solute orientational order measured in magic mixtures (e.g., 55 wt \% ZLI-1132/N-p-ethoxybenzylidene-p({\textquoteright})-n-butylaniline), whereas additional mechanisms are required in other nematic liquid-crystal solvents. The results obtained for long-range interactions cannot be rationalized in detail using simple mean-field models that incorporate solute dipoles, quadrupoles, or polarizabilities. The results suggest that details of the solute electrostatics may need to be incorporated into the description of the anisotropic intermolecular potential.},
	keywords = {AB-INITIO, ELECTRIC-FIELD GRADIENT, electrostatic, interactions, liquid crystals, LIQUID MIXTURES, liquid structure, MEAN TORQUE, molecular orientation, MOLECULAR-HYDROGEN, MONTE-CARLO SIMULATIONS, nematic, NMR, polarisability, POTENTIALS, SHAPE, SOLVENTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000265486300032},
	author = {Danilovic, Z. and Burnell, E. E.}
}
@article {1594,
	title = {Dideuterium as solute in nematic liquid crystals},
	journal = {Chemical Physics Letters},
	volume = {426},
	number = {1-3},
	year = {2006},
	note = {ISI Document Delivery No.: 067AMTimes Cited: 6Cited Reference Count: 14ter Beek, Leon C. Burnell, E. Elliott},
	month = {Jul},
	pages = {96-99},
	type = {Article},
	abstract = {Deuteron NMR experiments on dideuterium dissolved in the nematic liquid-crystal solvents 7CB, CCH7, MBBA and PCH7 are reported as a function of temperature. The results are analysed in terms of the average solvent electric field gradient anisotropy (efg) felt by D-2 which is positive with respect to the director in 7CB, CCH7 and PCH7 and negative in MBBA. The order parameter of D-2 is to a large extent rationalized in terms of the interaction between this solvent efg and the solute D-2 molecular quadrupole moment, and its sign is the same as that of the efg. (c) 2006 Elsevier B.V. All rights reserved.},
	keywords = {MOLECULAR-HYDROGEN, NMR, orientational order, SOLVENTS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000239272400020},
	author = {ter Beek, L. C. and Burnell, E. E.}
}
@article {4297,
	title = {Intramolecular protonation and other mechanisms for substitution reactions of hydrido(thiolato)- and di(thiolato)-ruthenium(II) phosphine complexes},
	journal = {Inorganica Chimica Acta},
	volume = {280},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 124VGTimes Cited: 3Cited Reference Count: 28},
	month = {Oct},
	pages = {75-86},
	type = {Article},
	abstract = {Reactions of cct-RuH(SR) (CO)(2)(PPh3)(2) (1) (cct = cis, cis, traits) with R{\textquoteright}SH provide cct-RuH(SR{\textquoteright}) (CO)(2)(PPh3)(2) (R = alkyl, aryl); based on described kinetic data, the proposed mechanism involves PPh3 loss, coordination of R{\textquoteright}SH, intramolecular protonation of RS- by R{\textquoteright}SH, and RSH elimination. The intramolecular protonation step circumvents a potentially slow RSH reductive elimination step. A similar mechanism is proposed for the thiol exchange reactions of cct-Ru(SR)(2)(CO)(2)(PPh3)(2) (2). A corresponding dissociative mechanism is also proposed for the reaction of 1 with P(p-tolyl)(3), which gives cct-RuH(SR) (CO)(2)(PPh3) (P(p-tolyl)(3)) and cct-RuH(SR) (CO)(2)(P(p-tolyl)(3))(2). Other reactions described include the reactions of 1 with H-2, CO, HCl and PPh3, and the reactions of 2 with P(p-tolyl)(3) and H-2. Exposure to light causes 2 to dimerize in solution. (C) 1998 Elsevier Science S.A. All rights reserved.},
	keywords = {ACTIVE-SITES, EXCHANGE, hydride complexes, IRON-SULFUR PROTEINS, kinetics and mechanism, LIGANDS, MOLECULAR-HYDROGEN, nitrogenase, ruthenium complexes, SYNTHETIC ANALOGS, TETRANUCLEAR CLUSTERS <FE4S4(SR)4>2, thiolate complexes, THIOLATO, TRANSITION-METAL COMPLEXES},
	isbn = {0020-1693},
	url = {<Go to ISI>://000076202900012},
	author = {Jessop, P. G. and James, Brian R.}
}
@article {4011,
	title = {Coordination chemistry, and catalytic conversions, of H2S},
	journal = {Pure and Applied Chemistry},
	volume = {69},
	number = {10},
	year = {1997},
	note = {ISI Document Delivery No.: YB877Times Cited: 21Cited Reference Count: 6831st International Conference on the Coordination ChemistryAUG 18-23, 1996VANCOUVER, CANADA},
	month = {Oct},
	pages = {2213-2220},
	type = {Proceedings Paper},
	abstract = {Some reactions of H2S with solutions of Pd- and Ru-phosphine complexes are described. The Pd systems involve sulfur abstraction and generation of H-2, catalytic conversions of H2S to H-2, and attempts to catalyse the (H2S {\textendash}> H-2 + {\textquoteright}S{\textquoteright}) reaction. The Ru studies have led to crystallographic characterisation of a reversibly formed H2S complex, as well as more familiar oxidative addition-type chemistry of H2S. This lecture/review naturally emphasises work carried out at this University (UBC).},
	keywords = {ASPECTS, BIS(DIPHENYLPHOSPHINO)METHANE DPM, DINUCLEAR PALLADIUM(I) COMPLEXES, HYDROGEN-SULFIDE, LEWIS-ACIDS, Mechanistic, MOLECULAR-HYDROGEN, PHOSPHINE COMPLEXES, S-H, SULFUR-CONTAINING LIGANDS, TRANSITION-METAL COMPLEXES},
	isbn = {0033-4545},
	url = {<Go to ISI>://A1997YB87700028},
	author = {James, Brian R.}
}
@article {4141,
	title = {Dipole-induced ordering in nematic liquid crystals fact or fiction?},
	journal = {Chemical Physics Letters},
	volume = {281},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YP239Times Cited: 18Cited Reference Count: 35},
	month = {Dec},
	pages = {199-206},
	type = {Article},
	abstract = {Similar size and shape molecules with different electric multipoles are used to investigate effects of dipole and quadrupole interactions on the average orientation of solutes in nematic liquid crystals. Permanent dipoles have a negligible influence on solute orientation. Order parameters predicted from strong, short-range repulsive forces coupled with interactions between the solute quadrupole and the average electric field gradient felt by the solute [EFG] are consistent with experimental values. Calculated [EFG]{\textquoteright}s are the same sign and similar magnitude to those determined previously from D-2 and HD. For the nematic mixture 55wt\% ZLI 1132 in EBBA, the contribution to solute ordering from long-range electrostatic interactions is negligible. (C) 1997 Elsevier Science B.V.},
	keywords = {deuterium, ELECTRIC-DIPOLE, MECHANISMS, MOLECULAR-HYDROGEN, NMR-SPECTRA, orientational order, POTENTIALS, QUADRUPOLE-MOMENTS, SOLUTES, SOLVENTS},
	isbn = {0009-2614},
	url = {<Go to ISI>://000071256600030},
	author = {Syvitski, R. T. and Burnell, E. E.}
}
@article {4107,
	title = {Monte Carlo simulations of solute ordering in nematic liquid crystals: Shape anisotropy and quadrupole-quadrupole interactions as orienting mechanisms},
	journal = {Physical Review E},
	volume = {55},
	number = {4},
	year = {1997},
	note = {ISI Document Delivery No.: WV249Times Cited: 17Cited Reference Count: 51},
	month = {Apr},
	pages = {4321-4337},
	type = {Article},
	abstract = {Monte Carlo computer simulations were used to investigate the effects of shape anisotropy and electrostatic interactions as mechanisms for orientational ordering of solutes in nematic liquid crystals. The simulation results were analyzed in terms of two theories of solute ordering which derive mean-field orientational potentials from the intermolecular pair potential. In the calculations, solute and solvent molecular shapes were approximated by hard ellipsoids. Most simulations also incorporated the interaction between point quadrupole moments placed at the centers of the ellipsoids. In the hard-core systems, orientational order parameters and distribution functions were calculated for a collection of different solutes under a variety of conditions. A theory due to Terzis and Photinos [Mol. Phys. 83, 847 (1994)] was found to underestimate the effect of shape anisotropy on orientational ordering drastically. The introduction of an effective solvent packing fraction was unable to improve the predictive power of the theory significantly. The quadrupolar systems were used to investigate a mean-field model for solute ordering which considers an interaction between the solute molecular quadrupole moment with an average electric-field gradient. The simulations indicate that the electric-field gradient sampled by the solute is highly dependent on the properties of the solute, contrary to some experimental evidence. Further, the effects of the intermolecular quadrupolar interactions on orientational ordering and the electric-field gradient were analyzed using a mean-field potential derived here and based on the theory due to Emsley, Palke, and Shilstone [Liq. Cryst. 9, 649 (1991)]. This model was found to provide a qualitatively correct but quantitatively imprecise prediction of orientational ordering.},
	keywords = {acetylene, COMPUTER-SIMULATION, ELECTRIC-DIPOLE INTERACTIONS, HARD ELLIPSOIDS, MEAN TORQUE, MOLECULAR-HYDROGEN, NMR, orientational order, POTENTIALS, SOLVENTS},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997WV24900067},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {3919,
	title = {Tritium nuclear magnetic resonance study of T-2, HT, and DT dissolved in nematic solvents},
	journal = {Physical Review E},
	volume = {55},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: WD545Times Cited: 5Cited Reference Count: 25Part A},
	month = {Jan},
	pages = {496-503},
	type = {Article},
	abstract = {A tritium nuclear magnetic resonance study is carried out on the T-2, HT, and DT isotopomers of dihydrogen dissolved in various nematic phases, including a zero-electric-field-gradient mixture. Ab initio calculations are performed to reproduce the observed dipolar couplings. Within the framework of the {\textquoteright}{\textquoteright}mean-field{\textquoteright}{\textquoteright} approximation, the results provide support for a picture in which two independent contributions to the solute orientation can be distinguished. One contribution involves a liquid-crystal-dependent interaction between the mean solvent electric-field gradient and the solute molecular quadrupole moment. The other contribution is of unknown origin; however, it is essentially identical in all liquid crystals and it can be modeled adequately with a phenomenological mean-field interaction. A remarkable feature of this second interaction is that it causes the average orientation of the asymmetrical isotopomers, and especially of HT, to behave differently from the symmetrical species.},
	keywords = {ELECTRIC-FIELD GRADIENTS, ENVIRONMENTS, LIQUID-CRYSTAL MIXTURES, MECHANISMS, METHANES, MOLECULAR-HYDROGEN, NMR, orientational order, SOLUTES},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1997WD54500062},
	author = {Burnell, E. E. and de Lange, C. A. and Segre, A. L. and Capitani, D. and Angelini, G. and Lilla, G. and Barnhoorn, J. B. S.}
}
@article {7042,
	title = {HOT MUONIUM AND MUON SPUR PROCESSES IN NITROGEN AND ETHANE},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {2},
	year = {1991},
	note = {ISI Document Delivery No.: EU592Times Cited: 15Cited Reference Count: 100},
	month = {Jan},
	pages = {1046-1059},
	type = {Article},
	abstract = {Muon polarizations are reported for nitrogen and ethane over a wide pressure range from below 1 to 200 atm for N2 and up to 245 atm for C2H6. The N2 measurements were made at ambient temperature, while those for C2H6 were made at temperatures both above and below the critical temperature (305.3 K). This is the first mu-SR study of muonium and diamagnetic muon formation to cover the entire range from a low pressure gas to densities typical of liquids. The data are discussed in terms of hot atom and spur models. In the lowest pressure range, below 1.5 atm for N2 and about 10 atm for C2H6, the muonium polarization increases with pressure. This is well understood in terms of epithermal charge exchange. In N2 there is a small diamagnetic fraction, which is ascribed to the N2Mu+ molecular ion. This fraction approaches zero as the pressure is increased to 200 atm, with a corresponding increase in the muonium fraction, consistent with charge neutralization of the molecular ion by electrons from the radiolysis track. In C2H6, there is a decrease in the muonium fraction and a concomitant increase of the diamagnetic fraction with density, the changes occurring in two stages. The initial change is explained by stabilization of the vibrationally excited substitution products of hot muonium reactions. The second one is explained by proton transfer from the molecular ion adduct, C2H6Mu+ + C2H6 {\textendash}> C2H5Mu + C2H7+, trapping the muon in a diamagnetic product. Both N2 and C2H6 have a missing fraction of polarization above 10 atm, most likely due to spin exchange of Mu with paramagnetic species created in the muon track. In N2, the missing fraction is recovered at pressures beyond about 150 atm, which is explained by scavenging of electrons by positive ions. In C2H6 the missing fraction is roughly constant for densities beyond 5 mol l-1 (almost-equal-to 50 atm), and about twice the maximum found for N2. Both facts are consistent with the existence of ethyl radicals and hydrogen atoms in C2H6, which are longer lived than the spur electrons.},
	keywords = {ATOM CHEMISTRY, CHARGE-EXCHANGE, COLLISIONS, COMPETING PROCESSES, DEPOLARIZATION, HYDRATED ELECTRONS, LIQUIDS, MOLECULAR-HYDROGEN, NONPOLAR, QUANTIZED RRK THEORY, RECOIL TRITIUM REACTIONS, SPIN, UNIMOLECULAR REACTION-RATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991EU59200025},
	author = {Kempton, J. R. and Senba, M. and Arseneau, D. J. and Gonzalez, A. C. and Garner, D. M. and Pan, J. J. and Fleming, Donald G. and Percival, P. W. and Brodovitch, J. C. and Leung, S. K.}
}
@article {7059,
	title = {THE PARTIAL CONTINUOUS SLOWING DOWN APPROXIMATION (PCSDA) IN THE SOLUTION OF THE SPENCER-FANO EQUATION},
	journal = {Chemical Physics Letters},
	volume = {176},
	number = {6},
	year = {1991},
	note = {ISI Document Delivery No.: EX468Times Cited: 1Cited Reference Count: 24},
	month = {Feb},
	pages = {575-580},
	type = {Article},
	abstract = {The Spencer-Fano equation (SFE) is often used to study the energy distribution of energetic electrons and their moderation in gases. Although accurate results can be obtained from a numerical solution of the SFE, the calculations are time-consuming and instead the continuous slowing down approximation (CSDA), applied to all the collision terms in the SFE, is often used as an alternate more efficient methodology. The work in the present paper considers a modification of the usual CSDA which involves the application of the CSDA to specific collision terms in the SFE rather than to all the terms. This new approximation scheme referred to as the partial continuous slowing down approximation (PCSDA) is applied to the degradation of electrons in N2. The new method is found to give better results than the conventional CSDA and provides a more efficient determination of the degradation spectrum than does the solution of the SFE.},
	keywords = {100 KEV ELECTRONS, ELECTRON DEGRADATION SPECTRA, EXCITATION, G-VALUES, INITIAL PRODUCTS, IONIZATION, MOLECULAR-HYDROGEN, RARE-GAS MODERATORS, SUBEXCITATION ELECTRONS, YIELDS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1991EX46800015},
	author = {Kowari, K. and Shizgal, B.}
}
