The kinetics of previously reported excited-state intramolecular proton transfer (ESIPT) reactions were investigated using single-photon counting techniques of high temporal resolution: 2,5-bis-( benzoxazolyl)-hydroquinone undergoing single PT emits two fluorescence bands, the primary (450 nm) and t
Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state
β Scribed by Alessandro Cembran; Jiali Gao
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 300 KB
- Volume
- 118
- Category
- Article
- ISSN
- 1432-2234
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In this work we analyze how the choice of the active space in the Ε½ CASSCF the complete-active-space multiconfiguration self-consistent-field . Ε½ method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ε½ . energ
Several theoretical methods are employed to characterize the intramolecular proton transfer in the ground state and in the lowest-lying 3 nΟ \* and 3 ΟΟ \* excited states of 1-amino-3-propenal. The geometrical parameters, the relative energy of the two tautomeric forms, the energy barrier for the pr