Computational study of the chemistry of 3-phenylpropyl radicals.

Hammett correlations in the chemistry of 3-phenylpropyl radicals.

The energetics and kinetics of the reaction of variously substituted benzyl radicals with a model alkene were calculated at the G3(MP2)-RAD//B3-LYP/6-31G(d) level of theory to determine whether such reactions are amenable to Hammett analysis. The reactions were studied both in the gas phase and in toluene solution in the temperature range 298-353 K; calculations include 1D-hindered rotor correc...

Computational Model of Reaction Mechanism of Alkyl Peroxy Radicals with Organic Compounds in the Presence and Absence of Oxygen

On the basis of experimental data a kinetic model for the heterogeneous interaction between alkylperoxyradicals and organic compounds in Langmuir- Hinshelwood approach at room temperature has been offered.The effect of oxygen on the kinetics of process in the presence, [O2]o = 1 x 1011 – 1.6 x 1012 molecules.cm-2, and absence of oxygen has been analyzed. Over time the chain degenerate branching...

An EPR Study of Heterogeneous Reaction of CH3O2 Radicals with Organic Compounds: Effect of Organic Compound and Surface Nature

The reaction of CH3O2 radicals with acetaldehyde on the solid surface of NH4NO3 has been studied in a flow capillary reactor at low pressure and room temperature. The experiments were performed using EPR spectrometer combined with the kinetic method of radicals freezing. Peroxy radicals revealed an oscillation complex behavior during the process regarding to the phenomenon of radicals multiplic...

Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals

Effect of the 3- and 4-Methyl Groups on the Opioid Receptor Properties of N-Substituted trans-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidines

N-substituted trans-3,4-dimethyl-4-(3-hydroxyphenyl)piperidines (2a,b) are opioid receptor antagonists where the antagonist properties are not due to the type of N-substituent. In order to gain a better understanding of the contribution that the 3- and 4-methyl groups make to the pure antagonist properties of 2a,b, we synthesized analogues of 2a,b that lacked the 4-methyl (5a,b), 3-methyl (6a,b...