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Time-Dependent Density Functional Theory Investigation Of The Ground And Excited States Of Coumarins 102, 152, 153, And 343, Robert J. Cave, Edward W. Castner Jr.
Time-Dependent Density Functional Theory Investigation Of The Ground And Excited States Of Coumarins 102, 152, 153, And 343, Robert J. Cave, Edward W. Castner Jr.
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We present calculations of various properties of the ground and excited electronic states of coumarins 102, 152, 153, and 343. Using density functional theory (DFT) and time-dependent density functional theory (TDDFT), we examine the excitation energies to the S1 and S2 states, the ground and excited-state dipole moments, and the lowest ionization potentials of these coumarins. In the case of C153, we locate two distinct S0 minima due to differing conformations of the julolidyl ring structure and compare properties for the syn and anti conformers. For C343, we examine the possibility of proton transfers in the ground …