@article {2397,
	title = {Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions},
	journal = {Journal of Physical Chemistry A},
	volume = {113},
	number = {27},
	year = {2009},
	note = {ISI Document Delivery No.: 466WNTimes Cited: 5Cited Reference Count: 61Croteau, T. Bertram, A. K. Patey, G. N.},
	month = {Jul},
	pages = {7826-7833},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are employed to investigate water adsorption on kaolinite at 298 and 235 K. Both basal planes (the Al and Si surfaces) as well as two edge-like surfaces are considered. The general force field CLAYFF is used together with the SPCIE and TIP5P-E models for water. Problems that occur in single slab simulations due to arbitrary truncation of the point charge lattice are identified, and a working remedy is discussed. The edges and the Al surface adsorb water at subsaturation in the atmospherically relevant pressure range. The Si surface remains dry up to saturation. Both edges have a very strong affinity for water and adsorb continuously up to monolayer coverage. The Al surface has a weaker affinity for water but forms a subsaturation monolayer. On the Al surface, the monolayer is formed in an essentially sharp transition, and strong hysteresis is observed upon desorption. This indicates collective behavior among the water molecules which is not present for the edges. Binding energies of singly adsorbed water molecules at 10 K were determined to understand the differences in water uptake by the four kaolinite surfaces. Binding energies (SPC/E) of -21.6, -46.4, -73.5, and -94.1 kJ/mol, were determined for the Si surface, Al surface, unprotonated edge, and protonated edge, respectively. The water monolayer on the Al surface, particularly at 235 K, exhibits hexagonal patterns. However, the associated lattice parameters are not compatible with ice 1h. Water density and hydrogen bonding in the monolayers at both 298 and 235 K were also determined to better understand the structure of the adsorbed water.},
	keywords = {ADSORBED, CLAY-MINERALS, COMPUTER-SIMULATION, DYNAMICS, HYDROGEN-BOND, ICE FORMATION, INITIO MOLECULAR-DYNAMICS, LIQUID WATER, MINERAL DUST, MONTE-CARLO SIMULATIONS, NITRIC-ACID, WATER},
	isbn = {1089-5639},
	url = {<Go to ISI>://000267694800018},
	author = {Croteau, T. and Bertram, A. K. and Patey, G. N.}
}
@article {2249,
	title = {Self-assembly via intermolecular hydrogen-bonding between o-/m-/p-NH2 and BF2 groups on dipyrromethenes},
	journal = {Tetrahedron Letters},
	volume = {49},
	number = {38},
	year = {2008},
	note = {ISI Document Delivery No.: 349UTTimes Cited: 0Cited Reference Count: 17Shin, Ji-Young Patrick, Brian O. Dolphin, David},
	month = {Sep},
	pages = {5515-5518},
	type = {Article},
	abstract = {Boron difluoride dipyrromethenes bearing configurationally different amine groups on a meso-phenyl ring were prepared and crystallized. The ortho- and para-amino groups allow the phenyl group to inductively release greater electron density into the dipyrromethenes resulting in relatively strong intermolecular hydrogen-bonding with the terminal BF2 groups, whereas the meta-analog formed weaker hydrogen-bonds. The intensities of the H-1 NMR peaks in concentrated solutions all increased with F-decoupling. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {ANALOG, boron-dipyrromethene, CHEMISTRY, EFFICIENT, HYDROGEN-BOND, LIGANDS, MOLECULES, self-assembly, SOLID-STATE},
	isbn = {0040-4039},
	url = {<Go to ISI>://000259309500020},
	author = {Shin, J. Y. and Patrick, B. O. and Dolphin, D.}
}
@article {1075,
	title = {Photochemistry of 9-methylbicyclo[3.3.1]nonyl aryl ketones - A novel 1,5-disproportionation of 1,4-hydroxy biradicals and asymmetric induction using the solid-state ionic chiral auxiliary method},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {83},
	number = {9},
	year = {2005},
	note = {ISI Document Delivery No.: 001VETimes Cited: 4Cited Reference Count: 29},
	month = {Sep},
	pages = {1460-1472},
	type = {Article},
	abstract = {A novel 1.5-disproportionation reaction has been discovered for 1,4-hydroxy biradicals derived from the photolysis of 9-methylbicyclo[3.3.1]nonyl phenyl ketones (1), which undergo mainly Yang cyclization both in Solution and the solid state. By applying the solid-state ionic chiral auxiliary method of asymmetric synthesis to the Yang cyclization, enantiomeric excesses as high as 95\% were achieved at high reaction conversions. The origin of the reaction selectivity is discussed with the help of X-ray crystallography. In addition, the solid-state photoreaction of ketone 1b was found to occur in a single crystal-to-single crystal fashion.},
	keywords = {1, 4-hydroxy biradical, asymmetric, BEHAVIOR, CRYSTAL-STRUCTURE, disproportionation, HYDROGEN-BOND, INDUCTION, ionic chiral auxiliary, PHOTOCHEMISTRY, PHOTOCYCLIZATION, reaction, REACTIVITY CORRELATIONS, SALTS, single crystal-to-single crystal},
	isbn = {0008-4042},
	url = {<Go to ISI>://000234570000030},
	author = {Chen, S. and Patrick, B. O. and Scheffer, J. R.}
}
@article {4235,
	title = {Characterization of a buried neutral histidine in Bacillus circulans xylanase: Internal dynamics and interaction with a bound water molecule},
	journal = {Biochemistry},
	volume = {37},
	number = {7},
	year = {1998},
	note = {ISI Document Delivery No.: YZ886Times Cited: 13Cited Reference Count: 59},
	month = {Feb},
	pages = {1810-1818},
	type = {Article},
	abstract = {NMR spectroscopy was used to characterize the dynamic behavior of His149 in Bacillus circulans xylanase (BCX) and its interaction with an internal water molecule. Rate constants for the specific acid-and base-catalyzed exchange following bimolecular kinetics (EX2) of the nitrogen-bonded H-epsilon 2 of this buried, neutral histidine were determined, At pD(min) 7.0 and 30 degrees C, the lifetime for this proton is 9.9 h, corresponding to a protection factor of similar to 10(7) relative to that predicted for an exposed histidine, The apparent activation energies measured for specific acid and base catalysis (7.0 and 17.4 kcal/mol) indicate that exchange occurs via local structural fluctuations. Consistent with its buried environment, the N-epsilon 2-H bond vector of His149 shows restricted mobility, as evidenced by an order parameter S-2 = 0.83 determined from N-15 relaxation measurements, The crystal structure of BCX reveals that a conserved, buried water hydrogen-bonds to the H-epsilon 2 of His149. Strong support for this interaction in solution is provided by the observation of a negative nuclear Overhauser effect (NOE) and positive rotating-frame Overhauser effect (ROE) between His149 H-epsilon 2 and a water molecule with the same chemical shift as the bulk solvent. However, the chemical shift of H-epsilon 2 (12.2 ppm) and a D/H fractionation factor close to unity (0.89 +/- 0.02) indicate that this is nor a so-called low-barrier hydrogen bond. Lower and upper bounds on the lifetime of the internal water are estimated to be 10(-8) and 10(-3) s. Therefore the chemical exchange of solvent protons with those of His149 H-epsilon 2 and the diffusion or physical exchange of the internal water to which the histidine is hydrogen-bonded differ in rate by over 7 orders of magnitude.},
	keywords = {ACTIVE-SITE, AMIDE PROTON-EXCHANGE, ASSIGNMENTS, DOMAIN, HYDROGEN-BOND, NMR-SPECTROSCOPY, NUCLEAR MAGNETIC-RESONANCE, PROTEINS, relaxation, TRICHODERMA-REESEI},
	isbn = {0006-2960},
	url = {<Go to ISI>://000072304200010},
	author = {Connelly, G. P. and McIntosh, L. P.}
}
@article {4023,
	title = {Synthesis of C-aryl-N-(2-hydroxyphenylmethyl)-nitrones and their reaction with diphenylborinic or carboxylic acid derivatives. Crystal and molecular structures of a free nitrone ligand and its diphenyl-boron chelate},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {75},
	number = {12},
	year = {1997},
	note = {ISI Document Delivery No.: YU603Times Cited: 6Cited Reference Count: 62},
	month = {Dec},
	pages = {1830-1843},
	type = {Article},
	abstract = {{The syntheses of a number of aromatic aldonitrones of N-(2-hydroxyphenylmethyl)hydroxylamine and their subsequent reactions with diphenylborinic or carboxylic acid derivatives are reported. Crystals of 8-(4-dimethylaminophenylmethylene)-6,6-diphenyl-5,7-dioxa-8-azonia-6-bor ata-5H-6,7,8,9-tetrahydrobenzocycloheptene, 2b, are triclinic},
	keywords = {2-METHYLINDOLE, ALDEHYDES, aromatic aldonitrones, C-13 NMR-SPECTRA, crystal structures, HYDROGEN-BOND, N-(2-HYDROXYALKYL)NITRONES, N-(3-HYDROXYALKYL)NITRONES, N-OXIDE, NITROSOBENZENES, ORGANOBORON COMPOUNDS, RING-CHAIN ISOMERISM},
	isbn = {0008-4042},
	url = {<Go to ISI>://000071734500005},
	author = {Kliegel, W. and Metge, J. and Rettig, S. J. and Trotter, J.}
}
