Successful application of TD-DFT in transient absorption spectra assignment.
[Reaction: see text] Despite the wide application of time-resolved spectra technology in investigating various chemical and biological processes, it is still a great challenge to give an unambiguous spectra assignment for observed transient species, e.g., the curcumin-derived radicals. Here we report that time-dependent density functional theory with the B3LYP functional and an appropriate basis set can give reliable absorption spectra for carbon- and oxygen-centered radicals derived from curcumin, which indicates the potential of theoretical methods in helping assign transient spectra.
Shen
Liang
L
Laboratory for Computational Biology and Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255049, PR China.
Zhang
Hong-Yu
HY
Ji
Hong-Fang
HF
D000097:Acetonitriles / Q000737:chemistry*; D003198:Computer Simulation; D003474:Curcumin / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013057:Spectrum Analysis; D013997:Time Factors
D000097:Acetonitriles; D003474:Curcumin; C032159:acetonitrile