4.4 Article

Non-adiabatic Dynamics Mechanism in Excited State of Novel UV Protective Sunscreen in Rice: Conical Intersection Promotes Internal Conversion

Journal

JOURNAL OF CLUSTER SCIENCE
Volume 32, Issue 4, Pages 967-973

Publisher

SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-020-01819-2

Keywords

Non-adiabatic; Conical intersection; Internal conversion; UV protective

Funding

  1. National Natural Science Foundation of China [21873068, 21573229, 21422309]
  2. Frontier Science Project of the Knowledge Innovation Program of Chinese Academy of Sciences (CAS)
  3. Project for Excellent Member of CAS Youth Innovation Promotion Association
  4. Open Research Funds of State Key Laboratory of Bioelectronics (Southeast University)
  5. Double First-Rate and Peiyang Scholar Projects of Tianjin University

Ask authors/readers for more resources

Ferulic acid and gamma-oryzanol in rice demonstrate strong UV absorption capabilities and excellent photostability. Through calculations, it is found that they decay from the excited state to the ground state via internal conversion process and undergo photoisomerization. This study provides insight into the UV protection mechanism of ferulic acid and gamma-oryzanol in rice based on excited state non-adiabatic dynamics.
Ferulic acid and its derivative gamma-oryzanol are common in Rice. They have the same molecular skeleton with some sunscreens that used commonly, but there were no reports on them as rice UV protection. In this work, UV absorption and fluorescence emission spectrum are performed to measure ferulic acid and gamma-oryzanol effect of fighting with ultraviolet irradiation. We demonstrated that both ferulic acid and gamma-oryzanol have good absorption intensity at UVA, UVB and UVC regions, with superior photostability. Furthermore, the optimized molecular conformation and potential energy surfaces (PES) in ground and excited states are obtained by using the time-dependent density functional theory (TD-DFT) method. From the calculation results, it can conclude that their S(1)states decay to the S(0)state via internal conversion (IC) process at the S-1/S(0)conical intersection (CI) point of PES followed by trans-cis photoisomerization. For the first time, we elucidated the mechanism of UV protection for ferulic acid and gamma-oryzanol as UV protection in rice from our excited state non-adiabatic dynamics. [GRAPHICS] .

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.4
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available