Quenching of triplet benzophenone by benzene and diphenyl ether: a DFT study

J Phys Chem A. 2010 Oct 7;114(39):10712-6. doi: 10.1021/jp105962r.

Abstract

The reaction of triplet benzophenone with benzene and diphenyl ether has been studied by density functional theory. Quenching of the triplet ketone is predicted to occur by addition of the carbonyl oxygen to the arene chromophores. The reaction is accompanied by a significant degree of charge transfer. In case of the reaction of triplet benzophenone with diphenyl ether (DPE), addition is predicted to occur preferentially at the ortho position of the DPE molecule. Addition to the ipso-position of DPE, which provides a pathway for formation of the phenoxy radical, is predicted to occur as a minor reaction pathway.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzene / chemistry*
  • Benzophenones / chemistry*
  • Molecular Dynamics Simulation*
  • Molecular Structure
  • Phenyl Ethers / chemistry*

Substances

  • Benzophenones
  • Phenyl Ethers
  • phenyl ether
  • benzophenone
  • Benzene