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• W2057269314 startingPage "1478" @default.
• W2057269314 abstract "Electronic coupling is a key parameter that controls the efficiency of excitation energy transfer (EET) and exciton delocalization. A new approach to estimate electronic coupling is introduced. Within a two-state model, the EET coupling V of two chromophores is expressed via the vertical excitation energies (Ei and Ej), transition dipole moments (Mi and Mj) of the system and transition moments (μA and μB) of the individual chromophores: V = (Ei – Ej){[(MiMj)(μA2 – μB2) – (μAμB)(Mi2 – Mj2)]/[(Mi2 – Mj2)2 + 4(MiMj)2]}. These quantities are directly available from quantum mechanical calculations. As the estimated coupling accounts for both short-range and long-range interactions, this approach allows for the treatment of systems with short intermolecular distances, in particular, π-stacked chromophores. For a system of two identical chromophores, the coupling is given by V = (Ei – Ej)[(EiFj – EjFi)/(EiFj + EjFi)][1/(2 cos θ)] where Fi and Fj are the corresponding oscillator strengths and cos θ is determined by the relative position of the chromophores in the dimer. Thus, the coupling can be derived from purely experimental data. The developed approach is used to calculate the EET coupling and exciton delocalization in two π-stacks of pyrimidine nucleobases 5′-TT-3′ and 5′-CT-3′ showing quite different EET properties." @default.
• W2057269314 created "2016-06-24" @default.
• W2057269314 creator A5013154278 @default.
• W2057269314 date "2014-01-10" @default.
• W2057269314 modified "2023-09-27" @default.
• W2057269314 title "Estimation of Electronic Coupling for Singlet Excitation Energy Transfer" @default.
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• W2057269314 doi "https://doi.org/10.1021/jp410802d" @default.
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