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- W2024896620 abstract "Nelsen's method was extended for the study of the internal reorganization energy, λv, of intramolecular electron transfer (ET) for two donor (D)–spacer (S)–acceptor (A) systems. The semiempirical molecular orbital method AM1 was used in the calculation. The sparkle method was also used to simulate the solvent polarization effect. The meanings of S, A and D are S = cyclohexane, A = 2-naphthalene. For the two donors, D = 4-biphenyl (B) and D = 2-(9,9′ dimethyl) fluorene (2F) are for systems BSN and 2FSN, respectively. For the system BSN, the calculated λv (1.12 eV) is consistent with the experimental result (1.13 eV) very well. The replacement of B by 2F caused a change of λv (Δλv = 0.095 eV). This value, originating from the difference of the low-frequency torsional movement between two donors B and 2F, is consistent with the experimental results." @default.
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- W2024896620 date "1999-02-01" @default.
- W2024896620 modified "2023-10-18" @default.
- W2024896620 title "Molecular orbital study on the internal reorganization energy in intramolecular electron transfer reactions" @default.
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- W2024896620 doi "https://doi.org/10.1016/s1010-6030(98)00449-3" @default.
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