An exploration of excited-state properties of three hydroxyanthraquinone compounds from the marine crinoid Pterometra venusta.

[Display omitted] • The excited-state properties of three hydroxyanthraquinone compounds from the Marine Crinoid Pterometra venusta were studied by TDDFT. • After the excitation procession the pull shrinkage deformation about the middle ring is slightly stronger in HAQ3 than HAQ1 and HAQ2. • For S 0 → S 1 excitation, HAQ1 and HAQ2 is the local excitation of π-π*, while HAQ3 presents S 0 → S 1 as n-π*charge transfer excitation characteristic. Three natural hydroxyanthraquinone compounds HAQ (1–3) extracted from the Marine Crinoid Pterometra venusta. In order to identify their photochemical and electronic excited state properties of them, the theoretical research of optoelectronic properties have been studied. Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, UV- absorbance and fluorescence emission spectra of HAQ (1–3) had been calculated. The results show that calculated spectra are very consistent with the experimental data. For S 0 → S 1 excitation, HAQ1 and HAQ2 are the local excitation of π-π*, while HAQ3 presents S 0 → S 1 as n-π*charge transfer excitation characteristic. [ABSTRACT FROM AUTHOR]