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The bond strength of chloride peroxide (CIOOCI) is studied by photoionization mass spectrometry. The experimental results are obtained from the fragmentation threshold yielding ClO(super +), which is observed at 11.52 plusminus 0.025 eV.

The kinetics of the reactions of chlorinated methyl radicals (CH2Cl, CHCl2, and CCl3) with NO2 are studied in direct measurements at temperatures between 220 and 360 K using a tubular flow reactor coupled to a photoionization mass spectrometer. The radicals are homogeneously generated at 193 or 248 nm by pulsed laser photolysis of appropriate precursors.

The proton transfer in NH3--HCl by only one molecule of catalyst was studied by using the MP2 method with the large 6-311++G(2d,2p) basis set. The results showed that the proton transfer occurred from HCl to NH3 when catalyst molecule A not only as a proton donor strongly donated the proton to the Cl atom, but as an acceptor strongly accepted the proton from the NH3 molecule in the cyclic H-bond structure.

The re-examination of the controversial arenium-ion versus cation-radical mechanisms for Scholl reaction by using DDH/[H.sup.+] together with Fe[Cl.sub.3] as oxidants has shown that the reaction has proceeded via a cation-radical mechanism. The feasibility of the dicationic intermediate, formed by the loss of two electrons, is shown by its generation from a tetraphenylene derivative by using DDQ/[H.sup.+] as an oxidant.

The [S.sub.N]2 reaction of the trifluoromethanesulfonate and bis(trifluoromethanesulfonyl)imide salts of dimethyl-4-nitrophenylsulfonium with chloride ion has followed different pathway to when the same salts have reacted in molecular solvents.

Commercially available zinc dust in the presence of LiCl was used to generate polyfunctional zinc reagents. The method avoids the handling of air- and water-sensitive zinc reagents and could be applied for large-scale industrial applications.

Several ab initio calculations and molecular dynamics simulations are employed to study the potential energy surfaces of dissociation and elimination reactions of acetyl chloride. The analysis reveals that the excited acetyl chloride molecules can not undergo the carbon-chlorine cleavage in a short period.

he reactions between oxazole or 5-aryl oxazoles and i-PrMgCl have generated the corresponding 2-Gringnard reagents, which has reacted with Weinreb amides to provide exclusively 2-acyl oxazole products. The method is used for both 5-(hetero)-aryl-substituted oxazoles and unsubstituted oxazole and it is applicable to the highly challenging case of 5-(pyridine-2-yl)-2-acyl oxazoles.

The products of the Cl atom and OH radical initiated oxidation of C[F.sub.3]CH=C[H.sub.2] in 700 Torr of [N.sub.2]/[O.sub.2], diluent at 296 K was studied by using FTIR-smog chamber techniques. It is shown that the OH radical initiated oxidation of [C.sub.x][F.sub.2x+1]CH=C[H.sub.2] lead to the formation of [C.sub.x][F.sub.2x+1]CHO in a yield close to 100%.

The electrochemistry of PCl3 and POCl3 is studied by cyclic voltammetry on gold microelectrode in the ionic liquid [C4mpyrr][N(Tf)2] (1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonly)imide). Results reveal that the diffusion of PCl3 is usually slow (3.1 x [10.sup.-12] [m.sup.2][s.sup.-1].

The potential energy surfaces of isomerization and dissociation reactions for acryloyl chloride (CH2CHCOCI) in the S0, T1, T2 and S1 states are mapped with density functional theory, CASSCF, MP2, and MR-CI calculations. The T1, T2, and S1 states are respectively characterized as (super 3)pipi*, (super 3)npi3*, and (super 1)npi* in nature on the basis of the CASSCF wave functions and their electronic population.

The compositional change of the pure amorphous solid water (ASW) films deposited on the LiCl film is analyzed by using time-of-flight secondary ion mass spectrometry (TOF-SIMS) in the temperature range 140-155 K. Two phases of deeply supercooled water that lead to the dilute and concentrated LiCl solutions are clearly identified, where the former is short-lived and merges into the latter and the latter is basically identical to normal liquid water as far as the solubility of LiCl is concerned.

The ability of a simple molecular model of an ionic liquid is analyzed to describe the behavior of some transport properties of 1-ethyl-3-methylimidazolium chloride ([emim]Cl) as a function of the temperature as well as their mutual relationships, through equilibrium molecular dynamics (MD) simulations. The simulations have reproduced the slope of the Walden plots obtained from experimental data of [emim]Cl, thereby confirming that temperature does not change appreciably the extent of ion pairing.

The axially substituted complex chloro indium(III) 2-tetrabromo-3-tetra-(3,5-tetra-butylphenytoxy)napthathalocyanine [Br4][([tBu2]PhO).sub.4]NclnC are synthesized. It is shown that the bromination of the napthalocyanine ring considerably improves the limiting properties of such a system when high intensity radiations are produced by nanosecond laser pulses at 532 nm.

Dynamics strokes' shift measurements using coumarin 153 as the fluorescence probe is carried out to explore the effect of added electrolyte, lithium chloride on solvation dynamics in the Triton-X-100(TX-100) micelle and thus to understand the changes in micellar Palisade layer, especially the entrapped water structures in the Palisade layer. Solvation dynamics in the TX-100 micellar layer shows faster solvation with salt concentration up to about 1.5 M.

The porphyrin protonation is systematically studied in the presence of different anions in an organic, aqueous system and it is found that different anions caused distinctive spectroscopic and electroscopic features. The protonated form of porphyrin system does not interact with the anions that induce the porphyrin protonation.

A study is conducted to examine the cracking of an all-trans n-alkane, via idealized Lewis acid and Bronsted acid catalysis using density functional theory. However, results of exploratory optimizations of various intermediates with Al2Cl7(super -) as the catalyst are presented to provide the first step for future modeling studies in the ionic liquid system.

A study hydrothermally synthesized flowerlike cupped-end ZnO microrod bundles from precursor ZnCl(sub 2-)(N2H4)2 in sheet shape at 140 degrees Celsius for 12 h. Uniform ZnO nanorods were obtained, using the same precursor rod shape under the same conditions, indicating that the shape of the precursor played a very important role in the final morphology of the ZnO sample.

A systematic study is conducted that employs a hierarchy of theoretical methods to explore the effect of refining the treatment of electron correlation in determining the geometry and electronic ground state of the species. A relationship among structure, electronic properties and reactivity is established.

The solubility of 1-dodecyl-3-methylimidazolium chloride [C12mim] [Cl] in alcohols was measured by a dynamic method from 270 K to the melting point of the ionic liquid or to the boiling point of the solvent. The solubility of [C12mim] [Cl] in primary alcohols decreases with an increase of the molecular weight of alcohol from C6 to C12.

The polarizable TIP4P-FQ water model and two comparable nonpolarizable models are used to investigate the equilibrium structural and transport properties of chloride ion solvated in supercritical water. The results revealed that explicit dipole moment fluctuations of first shell solvent molecules have a significant effect on the transport at the lowest density studied.

High scan rate cyclic voltammetry is used for studying the effect of protonating the bridge on the dynamics of heterogenous electron transfer with special emphasize on the protonation effects on the superexchange across gold or osmium bis(bipyridyl) tetrazine chloride monolayer interfaces. The analysis shows that the free energy of activation is insensitive to the extent of the protonation but the standard heterogenous electron-transfer rate constant decreases when the tetrazine bridge is protonated.

The preparation of diatomic trications using intense femtosecond laser pulses is described. The feasibility of using femtosecond pump-probe techniques to measure the vibrational spectrum of Cl(super +3)(sub 2) is discussed. Optimization of the experimental parameters via the simulation suggests an improved approach to obtain the spectra of trications, with special emphasis on the unusual aspects of these systems.

The effect of filler surface group on the conductivity, ion-ion, ion-polymer interactions and microstructure of PEG-LiClO(sub 4)-Al(sub 2)O(sub 3) composite polymer electrolytes is examined. The addition of the filler results in the changes in ionic association as studied by FT-IR and by applying the Fuoss-Kraus formalism to the slat concentration dependence of the molar conductivity of the composite electrolytes studied.

Mechanically attached solid state films of [Os(bpy)2-4-tet-Cl]ClO4, where bpy is 2,2'-bipyridyl and 4-tet is 3,6-bis(4-pyridyl)-1,2,4,5-tetrazine is formed on platinum microelectrodes. Scanning electron microscopy reveals that films exist as an amorphous array of microscopically small particles.