CHED 1408 |
| Following electronic excitation of the dye Coumarin-102 (C102), infrared laser pulses tuned to its carbonyl stretch reveal an impulsive cleavage of a hydrogen bond formed with phenol, chloroform or aniline molecules within 200 fs of excitation, with reformation of the hydrogen-bond taking 30 ps. This computational project is an attempt to determine the nature of the hydrogen-bond to C102 in its excited electronic state, and the explanation of the apparent bond-breaking. We report ab initio, density functional, and molecular dynamics computations. Both before and after electronic excitation, the dipole moment of C102, the strength and extent of hydrogen bonding in solution, and the experimentally observed third-order Raman effect are of particular interest. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster
Division of Chemical Education |