On the Origin of Photodynamic activity of Perylene Quinone Framework

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Parida, Dibyajyoti^1 ; Pancharatna, Pattath D.^2 ; Balakrishnarajan, Musiri M.^2

School of Chemistry, University of Hyderabad, Hyderabad

500046, India^1

Department of Chemistry, Pondicherry University, Pondicherry

605014, India^2

关键词: DFT calculation;    Inter-system crossings;    Naturally occurring;    Out-of-plane distortions;    Photodynamic activities;    Singlet oxygen production;    Theoretical calculations;    Time dependent;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012025/pdf
DOI  :  10.1088/1742-6596/759/1/012025

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The basic skeleton of perylenequinone is surprisingly ubiquitous in several naturally occurring pigments, such as Hypocrellins, Cercosporin, etc. to name a few. Several of these molecules and their derivatives are also experimentally characterized as potent candidates for photodynamic therapy and are predicted to be aiding the formation singlet Oxygen. Theoretical calculations that unravel the mystery behind the perylenequinone motif in these bio-molecules. Perylenequinone framework has a unique frontier MOs that aid in facile intersystem crossing of the π-π∗ excitation. The resulting triplet state remarkably resists phosphorescence that presumably leads to high quantum yield of singlet oxygen production. The excitation assisted change in the nature of conjugation and the attendant out-of-plane distortion of the perylene framework is found to be the general characteristic of all these systems and the substituents at the bay region favourably assist the excited state behavior as shown by time dependent/ independent DFT calculations.