MO analysis of chemically interacting systems. Free radical addition to alkenes

Ponec, Robert; Málek, J.

doi:10.1016/0166-1280(82)80179-6

Cited by 6 publications

(2 citation statements)

References 21 publications

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“…The extended HuÈ ckel method (EHT) was used. 39,40 The conclusions derived in Refs 39 and 40 are not always correct from our viewpoint. For instance, attempts to analyse the mechanisms of the reactions studied of ethylene and fluoroethylenes 40 with CH 3…”

Section: Potential Energy Surfaces Of Reactions and Structure Of Tran...mentioning

confidence: 80%

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Fokin¹,

Landau²

1998

Russ. Chem. Rev.

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The indium activation diagnostic was calibrated using an accelerator neutron source to facilitate the diagnosis of deuterium-deuterium (DD) neutron yields of implosion experiments in the Shenguang-III facility. The scattered neutron background of the accelerator room was measured by placing a polypropylene shadow bar in front of the indium sample, so as to correct the calibrated factor of this activation diagnostic. The proper size of the shadow bar was given by Monte Carlo simulation. The calibration results showed that the scattered neutron background of the accelerator room was about 9% of the incident neutrons on the sample. Subtracting the portion induced by the neutron background, the calibrated factor for this sample condition was 4.52×10 -7 counts/n with an uncertainty of 4.3%.

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Section: Potential Energy Surfaces Of Reactions and Structure Of Tran...mentioning

confidence: 80%

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Fokin¹,

Landau²

1998

Russ. Chem. Rev.

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“…Many theoretical studies have been carried out for radical addition reactions to alkenes. − Energy profiles for radical addition to monosubstituted ethylenes were found to be qualitatively understandable by taking into account a few principal valence-bond configurations. Salem et al devised a simple three-center three-electron model.…”

Section: Introductionmentioning

confidence: 99%

Mechanism of Addition of Fluoromethyl Radicals to Fluoroethylenes

Korchowiec¹,

Uchimaru²

1998

J. Phys. Chem. A

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The self-consistent charge and configuration method for subsystems (SCCCMS), charge sensitivity analysis, and our new scheme for energy partitioning were applied to discuss the mechanism of addition of fluoromethyl radicals to fluoroethylenes. A hybrid density functional method, i.e., the combination of Becke's threeparameter functional and the Perdew/Wang 91 gradient-corrected functional, was used in the calculations with the 6-31G* basis set. Charge sensitivity characteristics (chemical potentials and hardnesses) of the reactants have been obtained. Chemical potentials clearly showed that alkenes act as donors of electrons (bases), while radicals act as acceptors (acids). The systems "electronic activation energies" were decomposed into deformation, electrostatic, polarization, charge-transfer, and exchange components. Steric effect was identified with the sum of deformation and exchange energies, while polar effect was related to the sum of electrostatic, charge-transfer, and polarization contributions. A correlation between the magnitude of polar effect and inter-reactant distance in transition states was found. It has been demonstrated that the anomaly in regioselectivity in methyl or fluoromethyl radical addition to trifluoroethylene is understandable as an electrostatically controlled process.

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ChemInform Abstract: MO ANALYSIS OF CHEMICALLY INTERACTING SYSTEMS. FREE RADICAL ADDITION TO ALKENES

Ponec¹,

Málek²

1982

Chemischer Informationsdienst

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MO analysis of chemically interacting systems. Free radical addition to alkenes

Cited by 6 publications

References 21 publications

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Simulation of reactions of fluoroalkenes by quantum chemistry methods

Mechanism of Addition of Fluoromethyl Radicals to Fluoroethylenes

ChemInform Abstract: MO ANALYSIS OF CHEMICALLY INTERACTING SYSTEMS. FREE RADICAL ADDITION TO ALKENES

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