A TD-DFT study on triplet excited-state properties of curcumin and its implications in elucidating the photo sensitizing mechanisms of the pigment

被引：74

作者：

Shen, L ^{[1
]}

Ji, HF ^{[1
]}

Zhang, HY ^{[1
]}

机构：

[1] Shandong Univ Technol, Ctr Adv Study, Shandong Provincial Res Ctr Bioinformat Engn & Te, Zibo 255049, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 409卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2005.05.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this Letter, we present time-dependent density functional theory (TD-DFT)-derived triplet state properties of curcumin in vacuum, benzene and DMSO. Accordingly, the photosensitizing mechanisms of curcumin are explained. It is revealed that in benzene and DMSO, excited curcumin can react with O-2 to generate O-1(2) and O-2(center dot-) through energy transfer and electron transfer, however, the O(2)(center dot-)generating pathways are different in both solvents. This indicates the potential of TD-DFT in determining the excited-state properties of pigments, which is of significance in getting a deeper insight into the photodynamic mechanisms of photo sensitizers. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：300 / 303

页数：4

共 50 条

[31] Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
Wang, Dandan
Lu, Rui
Yuan, Minghu
Chen, Junsheng
Feng, Liqiang
Fu, Aiping
Tian, Fenghui
Varandas, Antonio J. C.
Chu, Tianshu
CHEMICAL PHYSICS LETTERS, 2014, 610 : 179 - 185
[32] Excited-State Dynamics Leading Either to Triplet Formation or Coordinative Expansion following Photolysis of Cu(II)-Porphyrins: A DFT, TD-DFT, Luminescence and Femtosecond Time-Resolved Absorbance Study
Mcgarry, Ross J.
Varvarezos, Lazaros
Pryce, Mary T.
Long, Conor
MOLECULES, 2023, 28 (17):
[33] Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study
Osterman, Tomas
Persson, Petter
CHEMICAL PHYSICS, 2012, 407 : 76 - 82
[34] TD-DFT Study on the Excited-State Hydrogen Bonding of the p-Cresol-NH3-H2O Complex
Liu, Yufang
Zhang, Caifeng
Yang, Yonggang
Yang, Dapeng
Shi, Deheng
Sun, Jinfeng
JOURNAL OF CLUSTER SCIENCE, 2012, 23 (04) : 1029 - 1038
[35] Excited-State Hydrogen Bonding Strengthening and Weakening with Intramolecular Charge Transfer in Resorufin-Water Complexes: A TD-DFT Study
Yang, Da-Peng
Liu, Yu-Fang
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2012, 59 (08) : 967 - 974
[36] Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect
Daengngern, Rathawat
Kungwan, Nawee
JOURNAL OF LUMINESCENCE, 2015, 167 : 132 - 139
[37] Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
Mei Ni
Shenyang Su
Hua Fang
Journal of Molecular Modeling, 2020, 26
[38] Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
Ni, Mei
Su, Shenyang
Fang, Hua
JOURNAL OF MOLECULAR MODELING, 2020, 26 (05)
[39] A TD-DFT molecular screening for fluorescence probe based on excited-state intramolecular proton transfer of 2′-hydroxychalcone derivatives
Chansen, Warinthon
Yu, Jen-Shiang K.
Kungwan, Nawee
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2021, 410
[40] Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD-DFT Study
Khireddine, Ahlem
Boukelkoul, Mebarek
Atalay, Yusuf
Tamer, Omer
Avci, Davut
Merzoud, Lynda
Chermette, Henry
CHEMISTRYSELECT, 2022, 7 (14):

← 1 2 3 4 5 →