Isomerization as a function of charge transfer and DFT calculations of phenylene-vinylene derivatized terpyridine systems

ORGN 616

Srivathsa Vaidya, sri_chemistry@yahoo.com and Russell H. Schmehl, russ@tulane.edu. Department of Chemistry, Tulane University, New Orleans, LA 70118
Organic compounds with extended π-systems, conjugated polymers, polymers with conjugated segments, and well defined oligomers have become an important class of electronic materials (1). Photo-isomerization is an interesting phenomenon in this regard. Irradiation of oligo(phenylene-vinylene) terpyridine (opv-tpy) ligands in solution with UV light induced isomerization and a following irreversible reaction. Effect of solvent polarity, acceptor group and donor group on isomerization has been studied.To understand this, the structural and electronic factors of molecular systems need to be correlated. B3LYP TD-DFT calculations were employed to study excited state properties and charge transfer of some opv-tpy's as a function of solvent using Gaussian 03. This poster will discuss all these investigations in detail.