COMPUTATIONAL PHOTOCHEMISTRY IN THE CONDENSED PHASE

Photochemistry of Methyl Viologen

Methyl viologen exhibits unique photophysical behavior. It is currently the only molecule known to act as a Lewis photoacid. Our group is exploring the dynamics of this process to uncover the mechanism and discover new molecules that also act as Lewis photoacids.

Excited-State Intermolecular Proton Transfer

Of particular interest is a class of molecules known as photoacids; these molecules are weak acids in their ground electronic state, but exhibit excited state proton transfer after absorbing light, effectively, becoming strong acids in their excited state. These processes can be so fast (less than 100 fs), that computation is needed to describe the short time dynamics that cannot be resolved by experiment.