Solvation effect and binding of rhaponticin with iron: a spectroscopic and DFT/TDDFT study.

ABSTRACT: In this article, both experimental and computational methods are employed to investigate the photophysics of rhaponticin (RH). The bathochromic shift was observed in absorption and fluorescence spectra with increasing solvent polarity, which implied that the charge transition of RH involved was π → π*. The results showed that RH possess strong intramolecular charge transfer (ICT), and the most important parameter to characterize the photophysical behavior of RH is the intermolecular hydrogen bonding ability of the solvent. The hydrogen bonding effect occurred at the localized electron-acceptor oxygen at the glycoside bond. Density functional theory (DFT) and time dependent density functional theory (TDDFT) were used to obtain the most stable structure, electronic excitation energy, dipole

SUBMITTER: Liu Z 

PROVIDER: S-EPMC9063015 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature