A TDDFT description of the low-energy excited states of copper and zinc metalloenediynes.
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.
Clark
Aurora E
AE
Department of Chemistry, Indiana University, Bloomington, IN, USA.
Davidson
Ernest R
ER
Zaleski
Jeffrey M
JM
D000480:Alkynes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
D000480:Alkynes; D011725:Pyridines; D003300:Copper; D015032:Zinc; C023666:pyridine