In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...

The use of colored semiconductor oxide like copper (II) oxide and nickel (II) oxide for photocatalytic bleaching of rose bengal was investigated in detail. In order to harness the solar energy, the effective wavelength of the photocatalyst is to be expanded into the visible region and that increases the rate of photocatalytic bleaching of the dye. Progress of the reaction was observed spect...

Using [(1)H,(15)N] heteronuclear single quantum coherance (HSQC) NMR and (15)N-labeled carboplatin, 1, we show that Jurkat cells affect the rate of disappearance of the HSQC NMR peak in culture medium for this Pt(2+) anticancer drug. The decay or disappearance rate constant for 1 in culture medium containing cells is k(1)=k(c)[CO(3)(2-)]+k(m)+k(u)N, where k(c) is the rate constant for reaction ...

The OH + SO2 reaction plays a critical role in understanding the oxidation of SO2 in the atmosphere, and its rate constant is critical for clarifying the fate of SO2 in the atmosphere. The rate constant of the OH + SO2 reaction is calculated here by using beyond-CCSDT correlation energy calculations for a benchmark, validated density functional methods for direct dynamics, canonical variational...

In this paper, Ni/Al and La-Ni/Al catalysts were prepared with a co-impregnation method and employed in carbon dioxide methanation reaction. The catalytic results showed that the catalyst with (10wt.%) of lanthanum and (20wt.%) nickel had the highest activity at low temperatures in CO2 methanation and the La-Ni/Al catalysts changed the reaction path by lowering its activation energy and consequ...

the solutions of mathematical models for the estimation of the kinetic, and biokinetic parameters of naphthalene, anthracene and pyrene during degradation in surface and subsurface soils are presented in this work. the models were developed using the twin concepts of rate-determining step and steady-state approximation method. they described the biodegradation of single and a mixture of polycy...

Hydrolysis is a water substitution reaction that aids in the breakdown of many organic molecules. While it has been long studied and used by chemists, hydrolysis has been underutilized by the environmental remediation community. Hydrolysis has been overlooked because its reaction rates, at ambient conditions, are in most cases too slow for efficient degradation of harmful organic compounds. In ...