Wednesday, 16 May 2007 - 3:40 PM
012 (Pfahler Hall)
138

Theoretical Investigation of the Excited State Proton Transfer in the 7-azaindole Dimer

Timothy J. Dudley, Villanova University, Villanova, PA and Mark S. Gordon, Iowa State University, Ames, IA.

The hydrogen-bonded dimer of 7-azaindole has been extensively studied both experimentally and theoretically due to its similarities to base pairs found in DNA. Of particular interest is the proton transfer process upon photoexcitation, whose mechanism is still hotly debated in both experimental and theoretical circles. While locating and characterizing excited state structures is of obvious importance, such calculations are difficult due to the size and nature of the dimer. Results of multireference electronic structure calculations will be presented in which CAS and non-CAS wavefunctions were used to characterize the ground and first excited state surfaces of the 7-azaindole dimer.

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