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The reactions of hydrated electron with various radicals are studied in pulse radiolysis experiments. The rate constants of hydrated electron reactions with various reactive radicals are measured over a temperature range of 5-75 degree C, which helps in understanding the hydrated electron radical reaction rates.

Chemiluminescence energy transfer reaction is investigated for the on-line preparation of peroxymonocarbonate and Eu(II) - dipicolinate complex. The peroxymonocarbonate system is a simple, inexpensive and relatively nontoxic alternative to other oxidants and hence can be used in a mild, neutral-pH environment.

Moller-Plesset perturbation theory and density functional theory calculations are used to study decomposition mechanisms of polymerization initiators, such as diethyl peroxydicarbonate, trifluoroacetyl peroxide, and acetyl peroxide, which posses a general structure of RC(O)OO(O)CR. Geometrical and energetic analyses indicate that despite the similar structures of the peroxydicarbonates, quite different decomposition energy barriers are determined by the nature of the R groups.

Associations of different lithium alkyl dicarbonates resulting from the reductive degeneration of organic carbonates and playing a vital role on the formation of a solid electrolyte interphase in Li-ion batteries are examined. It is observed that the lithium alkyl dicarbonates exist on the anode surface forming 2-dimensional and 3-dimensional n-mers rather than monomers.

The structure and hydrogen bonding of water in solutions containing EC at different concentrations are studied using infrared (ATR) spectroscopy. Factor analysis and curve fitting show two concentration-dependent regions wherein the structure of water in the mixture is critically disrupted and hydrogen bonding is significantly changed.

The reactions of carbonate radical anion [CO(sub 3)(super .-)] with nitrosyl(II)hemoglobin (HbFe(super II)NO) and nitrosyl(II)myoglobin (MbFe(super II)NO) are studied by pulse radiolysis in N2O-saturated sodium bicarbonate solutions. It is noticed that NO(sub 2)(super .) oxidizes MbFe(super II)NO and HbFe(super II)NO at a slower rate.

The structures and vibrational frequencies of uranyl carbonates, uranyl nitrates and uranyl acetates are calculated by local density functional theory (LDFT). Results at the LDFT level agree with experimental results, providing solution phase and solid-state behavior and assessment of the binding energies indicate that the different stability of uranyl carbonate anions is due to accumulation of excess charge.

Concerted use of gas electron diffraction and theoretical calculations of various quantities were used to investigate the molecular structure of free bis(trifluoromethyl) peroxydicarbonate. The sensitive calculated values for the two parameters are towards the computational methods.

Thermal elimination reactions in carbonates are investigated from a theoretical point of view with density functional theory methods to obtain insight into the reaction mechanism and structural factors influencing the kinetics. The results makes it possible to predict Rho values of the Hammett equation and confirms earlier experimental data.