Search

The analysis of the structural, infrared spectra and electronic properties of the N7, N9-dimethylguaninium chloride is presented and the study of the interaction of one cation with one to four chlorine anions and one chlorine anion with two cations is described.

An attempt is made to study the kinetics of the reaction of Br atoms with C[H.sub.2]ClBr with the main objective to provide data for comparison with theory in a wide range of temperatures. The absolute reaction kinetics method of laser flash photolysis coupled with Br atom resonance fluorescence detection and three different relative-rate methods with gas-chromatographic analysis were applied to carry out experiments.

A theoretical study of the low-lying singlet and triplet states of CIONO is presented along with calculations of excitation energies and oscillator strengths using multireference configuration interaction. A comparison between the calculated electronic energies related to the two dominant excited states of CIONO and BrONO indicates that the transitions lie about 0.6 eV higher if bromine is replaced by chlorine.

A high-level ab initio calculation of several complexes of chloride and bromide anions with trifluro-s-triazine (TFZ) and s-triazine (TAZ) is reported to study the additivity of the anion-pi interaction. The results based on anion pi, anion pi2, and anion pi3 reveal additivities of both the geometries and the binding energies.

Pulse electron-beam high-pressure mass spectrometer is utilized to estimate the gas-phase equilibria for clustering reactions of halide ions with methane and chloride ions with chloromethanes (CH(sub (4-m))Cl (sub m)). The irregular decrease in bond energies for F(super -)(CH4)(sub n) with n=6 and 8, for Cl(super -)(CH3Cl)(sub n) with n=2,4, and 6, and for Cl(super -)(CH2Cl2)(sub n) with n=2 and 4, reveal that the cluster are preferably solvated by the ligands with these n values.

Chlorinated methyl hydroperoxides, which are important, intermediates in the oxidation, combustion, and atmospheric photochemistry of chlorocarbons, is presented. The enthalpy values from reactions that are isodesmic reveal good agreement at all of the theory levels, suggesting effective cancellation of errors in the reaction sets.

Several thermochemical analyses are conducted to examine the low-lying energy states and the dissociation energies of the gaseous monochlorides of Cr, Mn, Fe, Co and Ni. Results concluded that by substituting MCI molecular energy levels with [M.sup.+] levels, thermochemical values could be calculated more accurately.

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.

Multiple stable conformers with the chloride anion positioned around the imidazolium ring or above the C(super 2)-H bond are determined by using ab initio theoretical methods on the liquid 1-butyl-3-methylimidazolium chloride. The number and type of hydrogen bonds formed between the imidazolium cation and chloride anion is found to vary significantly among conformers.