Molecular Structures and Spectral Properties of Natural Indigo and Indirubin: Experimental and DFT Studies.

ABSTRACT: This paper presents a comparative study on natural indigo and indirubin in terms of molecular structures and spectral properties by using both computational and experimental methods. The spectral properties were analyzed with Fourier transform infrared (FTIR), Raman, UV-Visible, and fluorescence techniques. The density functional theory (DFT) method with B3LYP using 6-311G(d,p) basis set was utilized to obtain their optimized geometric structures and calculate the molecular electrostatic potential, frontier molecular orbitals, FTIR, and Raman spectra. The single-excitation configuration interaction (CIS), time-dependent density functional theory (TD-DFT), and polarization continuum model (PCM) were used to optimize the excited state structure and calculate the UV-Visible absorption and flu

SUBMITTER: Ju Z 

PROVIDER: S-EPMC6865026 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature