TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitter

Abstract

We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-1), determined by the time dependent-density functional theory(TD-DFT) approach. The analysis is based on a direct comparison with the highly correlated CASSCF(MS-CASPT2) ab initio approach. 49 DFT functionals were considered and applied to the study. Among the tested functionals, mPW3PBE, B3PW91 and B3P86 give the best performance for ground-state geometry, absorption spectrum, excite-state geometry and emission spectrum.

Keywords

Firefly / Time dependent-density functional theory(TD-DFT) / Benchmarking / Keto-1 / Excited state / Emission spectrum

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