Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications

Kinetics and Mechanism of Trithionate and Tetrathionate Oxidation at Low pH by Hydroxyl Radicals

The oxidation kinetics of trithionate (S3O 2− 6 ) and tetrathionate (S4O 2− 6 ) with hydroxyl radicals (OH∗) have been investigated in systems analogous to acid mine drainage (AMD) environments. The discovery of hydroxyl radical (OH∗) formation on pyrite surfaces (Borda et al., 2003) suggests hydroxyl radicals may affect the oxidation kinetics of intermediate sulfur species such as tetrathionat...

Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals

Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental kOH . From the starting set of molecules, a final suite of 114 monoand polyfunctionalized compounds provided converged neutral and cationic geometries without imaginary frequencies for all...

determination of olanzapine and thiourea using electrodes modified by dna and film of copper-cobalt hexacyanoferrate & investigation of electro-oxidation of some catechol derivatives in the presence of 4-phenylsemicarbazid

چکیده هدف از این کار بررسی الکترواکسیداسیون کتکول و مشتقات آن در حضور 4-فنیل سمی کاربامازید بوده است اکسیداسیون کتکولها ترکیبات نا پایدار کینونها را تولید می کنند که این ترکیبات می تواند در واکنش مایکل بعنوان پذیرنده نوکلئوفیل عمل نمایند. در ادامه اکسایش کتکولهای (a-c1) را درحضور 4-فنیل سمی کاربامازید در محلول آب/استونیتریل (90/10)بوسیله ولتامتری چرخه ای و کولن متری در پتانسیل ثابت مورد بررسی ...

Atmospheric Oxidation Mechanism and Kinetic Studies for OH and NO3 Radical-Initiated Reaction of Methyl Methacrylate

The mechanism for OH and NO3 radical-initiated oxidation reactions of methyl methacrylate (MMA) was investigated by using density functional theory (DFT) molecular orbital theory. Geometrical parameters of the reactants, intermediates, transition states, and products were fully optimized at the B3LYP/6-31G(d,p) level. Detailed oxidation pathways were presented and discussed. The rate constants ...

S 4 Atmospheric Reactions of Organic Amines