The kinetics of competing multiple-barrier unimolecular dissociations of o-, m-, and p-chlorotoluene radical cations to C(7)H(7)(+) (benzyl and tropylium) are studied by ab initio/Rice-Ramsperger-Kassel-Marcus (RRKM) calculations. This system presents a very intriguing kinetic example in which the conventional approach assuming a single-barrier or a double-well potential surface with one transition state cannot predict or explain the outcome. The molecular parameters obtained at the SCF level of theory with the DZP basis set are utilized for the evaluation of microcanonical RRKM rate constants with no adjustable parameters. First-principles calculations provide the microscopic details of the reaction kinetics along the two competing multipl...
Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast route...
International audienceFragmentation pathways of unsubstituted and substituted benzylpyridinium compo...
peer reviewedHydrogen loss from the toluene molecular ion generates benzylium (Bz(+)) and tropylium ...
The unimolecular dissociations of o(-), m(-), and p-bromotoluene radical cations to C7H7+ (benzylium...
The reaction pathways to C7H(7)(+)(tolyl, benzyl, and tropylium) from o-, m-, and p-chlorotoluene ra...
The unimolecular dissociations of <i>o</i>-, <i>m</i>-, and <i>p</i>-bromotoluene radical cations to...
Gas phase ion-molecule reactions are central to chemical processes across many environments. A featu...
The translational kinetic energy release distribution (KERD) in the halogen loss reaction of the chl...
This study investigates the kinetic parameters of the formation of the chlorophenoxy radical from th...
MSc (Chemistry), North-West University, Mafikeng CampusA theoretical study on the reactions of phlor...
Photodissociations of o-, m-, and p-bromotoluene radical cations have been studied in the wavelength...
Potential energy surfaces for the allyl + phenyl and benzyl + vinyl barrierless radical association ...
The dissociation of the 4-chlorotoluene radical anion, in the corresponding arylic open-shell and ch...
The free-radical chlorination of alkanes produces polychlorides even at low conversions. These are f...
The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are...
Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast route...
International audienceFragmentation pathways of unsubstituted and substituted benzylpyridinium compo...
peer reviewedHydrogen loss from the toluene molecular ion generates benzylium (Bz(+)) and tropylium ...
The unimolecular dissociations of o(-), m(-), and p-bromotoluene radical cations to C7H7+ (benzylium...
The reaction pathways to C7H(7)(+)(tolyl, benzyl, and tropylium) from o-, m-, and p-chlorotoluene ra...
The unimolecular dissociations of <i>o</i>-, <i>m</i>-, and <i>p</i>-bromotoluene radical cations to...
Gas phase ion-molecule reactions are central to chemical processes across many environments. A featu...
The translational kinetic energy release distribution (KERD) in the halogen loss reaction of the chl...
This study investigates the kinetic parameters of the formation of the chlorophenoxy radical from th...
MSc (Chemistry), North-West University, Mafikeng CampusA theoretical study on the reactions of phlor...
Photodissociations of o-, m-, and p-bromotoluene radical cations have been studied in the wavelength...
Potential energy surfaces for the allyl + phenyl and benzyl + vinyl barrierless radical association ...
The dissociation of the 4-chlorotoluene radical anion, in the corresponding arylic open-shell and ch...
The free-radical chlorination of alkanes produces polychlorides even at low conversions. These are f...
The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are...
Cyclopentadiene (CPD) and cyclopentadienyl radical (CPDyl) reactions are known to provide fast route...
International audienceFragmentation pathways of unsubstituted and substituted benzylpyridinium compo...
peer reviewedHydrogen loss from the toluene molecular ion generates benzylium (Bz(+)) and tropylium ...