Ultrafast charge migration following valence ionization of 4-methylphenol: jumping over the aromatic ring

J Phys Chem A. 2010 Aug 26;114(33):8676-9. doi: 10.1021/jp101256n.

Abstract

Electronic many-body effects alone can be responsible for the migration of a positive charge created upon ionization in molecular systems. Here, we report an ultrafast charge migration taking place after valence ionization of the molecule 4-methylphenol. The results obtained by a fully ab initio methodology show that the positive charge localized initially on the methyl group can migrate to the hydroxyl group in less than 2 fs jumping over the whole aromatic ring.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Cresols / chemistry*
  • Electrons
  • Models, Molecular
  • Molecular Structure
  • Quantum Theory

Substances

  • Cresols
  • 4-cresol