A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes

Chem Commun (Camb). 2003 Dec 7:(23):2876-7. doi: 10.1039/b308633j.

Abstract

Time-dependent density functional theory shows that the photoreactivities of copper and zinc metalloenediynes derive from multi-configurational excited states involving the enediyne and pyridine pi systems.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Alkynes / chemistry*
  • Copper / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Pyridines / chemistry*
  • Zinc / chemistry*

Substances

  • Alkynes
  • Pyridines
  • Copper
  • Zinc
  • pyridine