Jahn–Teller triplet excited state structures and spectra of zinc complexes of porphyrin and phthalocyanine: A density functional theory study

2003 ◽  
Vol 118 (13) ◽  
pp. 5802-5810 ◽  
Author(s):  
Kiet A. Nguyen ◽  
Ruth Pachter
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Zinc Complexes ◽  
Density Functional Theory Study ◽  
Triplet Excited State ◽  
Functional Theory ◽  
Jahn Teller

scholarly journals Photosensitization Mechanisms of Triplet Excited State β-Lapachone. A Density Functional Theory Study

2011 ◽  
Vol 6 (11) ◽  
pp. 1934578X1100601
Author(s):  
Liang Shen
Keyword(s):  
Reactive Oxygen Species ◽  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Oxygen Species ◽  
Density Functional Theory Study ◽  
Triplet Excited State ◽  
Mechanistic Studies ◽  
Pharmacological Activities ◽  
Functional Theory

β-Lapachone is a natural product with multiple pharmacological activities and mechanistic studies indicated that reactive oxygen species (ROS) generated by β-lapachone play significant roles in its pharmacological actions. As photosensitization is an important ROS-generating pathway, in the present work, the photosensitization mechanisms of β-lapachone are explored on the basis of density functional theory estimated triplet excited state characters. Starting from triplet excited state β-lapachone, the possible generating pathways of 1O2 and O2·– are elucidated and the solvent effects on the photosensitizing reactions are also discussed.

scholarly journals Density functional theory study of the photosensitization mechanisms of indigo

2009 ◽  
Vol 7 (3) ◽  
pp. 505-507
Author(s):  
Hong-Fang Ji ◽  
Liang Shen
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Triplet Excited State ◽  
Functional Theory ◽  
Thermodynamic Feasibility

AbstractThe triplet excited state properties and photosensitization mechanisms of indigo were investigated based on density functional theory calculations. The solvent effects on the photosensitization mechanisms of indigo have also been considered. The thermodynamic feasibility of the possible 1O2 and O2·−-photogeneration pathways by triplet excited state indigo in different solvents was explored, in order to gain some deeper insights into the photosensitization characters of the dye.

Sign in / Sign up

Export Citation Format

Share Document