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Theoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapy

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Title Theoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapy
 
Creator Kamel, Buthaina
Bachir, Wesam `
El-Daher, Moustafa Sayem
 
Subject TD-DFT
PDT
BODIPY
Photosenstizers
TDM
Electronic absorption spectra
 
Description 1040-1046
In this work we carried out theoretical evaluation of the potential use of BODIPY and related compounds as
photosensitizer in photodynamic therapy (PDT). Five compounds bearing the chromophore of 4,4-difluoro-4-bora-3a,4a-diazas-
indacene (BODIPY) with substituent elements from the fourth column in the periodic table (Si-Ge-Sn-Pb) have been
investigated. In the present study the density functional theory and its time dependent extension TD-DFT have been used to
calculate the energy of ground, singlet-triplet excited states and energy for  E s1 , E T2 
o  S o   S  The electronic
absorption spectra, transition dipole moments (TDM) for spin-allowed S0→Sn and other properties have been calculated. The
results of this work show that among the studied compounds, PM-Sn is potentially the best option for photosensitizer in PDT.
 
Date 2023-10-17T11:01:11Z
2023-10-17T11:01:11Z
2023-10
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62779
https://doi.org/10.56042/ijc.v62i10.6181
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(10) [October 2023]