DFT/B3LYP Study of the Solvent Effect on the Reaction Enthalpies of Homolytic and Heterolytic O–H Bond Cleavage in Mono–Substituted Chromans

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 1 October 2011 Meysam Najafi, Mansour Zahedi, Erik Klein The study of various ortho and meta substituted chroman derivatives was carried out. The reaction enthalpies related to the Hydrogen Atom Transfer (HAT) mechanism and to individual steps of two stepwise mechanisms of phenolic antioxidants action, single electron transfer–proton transfer (SET–PT) and sequential proton loss electron transfer (SPLET) have been calculated using DFT/B3LYP method in solution phase using Polarized Continuum Model (PCM) method.

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 1 October 2011 Meysam Najafi, Mansour Zahedi, Erik Klein The study of various ortho and meta substituted chroman derivatives was carried out. The reaction enthalpies related to the Hydrogen Atom Transfer (HAT) mechanism and to individual steps of two stepwise mechanisms of phenolic antioxidants action, single electron transfer–proton transfer (SET–PT) and sequential proton loss electron transfer (SPLET) have been calculated using DFT/B3LYP method in solution phase using Polarized Continuum Model (PCM) method.

Follow this link:
DFT/B3LYP Study of the Solvent Effect on the Reaction Enthalpies of Homolytic and Heterolytic O–H Bond Cleavage in Mono–Substituted Chromans

Related posts:

  1. Calculation of intramolecular hydrogen bonding strength and natural bond orbital (NBO) analysis of naphthazarin with chlorine substitution
  2. A theoreticians view of the Cemediated activation of the N-H bond in ammonia
  3. Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
  4. Inkjet printed perylene diimide based OTFTs: Effect of the solvent mixture and the printing parameters on film morphology
  5. [3+2] versus [2+2] Addition of Metal Oxides Across C=C Bonds: A Theoretical Study of the Mechanisms of Oxidation of Ethylene by Osmium Oxide Complexes
  6. Various formulations of the Fock-space coupled-cluster method : advantages and disadvantages in their practical implementations
  7. A Multi-Step Simulation of Electron Mobility in Fluorene–Benzothiadiazole Conjugated Polymer – Case Study
  8. The effect of collateral ligament release on ankle dorsiflexion: An anatomical study
  9. Hydrogen and covalent bonding in H2B-HX and H2B-XH (X = CN and NC) dimers and cooperative effect in H2B-HX-HX and H2B-XH-XH trimers
  10. The stability and electronic structures of B or/and N doped SiC nanotubes: a first-principles study