Michael B. Tsinberg, Rohith Chindam and Jonathan D. Gough Structural and charge-transfer properties of indolylfulgides International Journal of Quantum Chemistry 113
The structural and electronic properties of a photochromic molecule dictate their photochemical activity. This communication assesses the efficacy of DFT and TD-DFT model the charge-transfer properties of the vertical excitations and the conformation of the ground-state structures of six model indolylgulgides. The use of meta-hybrid functionals (M06 family) are recommended in both structure and charge-transfer calculations for accuracy and consistency of results.
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