期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
Theoretical Studies of Photodynamic Therapy Properties of Azopyridine <i>δ</i>-OsCl<sub>2</sub>(Azpy)<sub>2</sub>Complex as a Photosensitizer by a TDDFT Method 被引量:1
1
作者 Wawohinlin Patrice Ouattara Kafoumba Bamba +7 位作者 Affi Sopi Thomas Fatogoma Diarrassouba Lamoussa Ouattara Massapihanhoro Pierre Ouattara Kouakou Nobel N'guessan Mamadou Guy Richard Kone Charles Guillaume Kodjo Nahossé Ziao 《Computational Chemistry》 2021年第1期64-84,共21页
Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in thi... Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the <em>δ</em>-OsCl<sub>2</sub>(Azpy)<sub>2</sub> complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical <img src="Edit_a1e628d6-dcd2-41c6-bf3c-7e3cad491857.png" alt="" />in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium. 展开更多
关键词 Time dependent-density Functional Theory Azopyridine Excited States PHOTOSENSITIZATION Photodynamic Therapy OSMIUM
下载PDF
TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter 被引量:4
2
作者 MIN Chun-gang LENG Yan +4 位作者 YANG Xi-kun REN Ai-min CUI Xiao-ying XU Ming-li WANG Shao-hua 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2013年第5期982-985,共4页
We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-l), determined by the time dependent-density functional theory(TD-DFT) approach.... We analyzed the excited-state structures and emission spectra of firefly emitter, the anionic keto form of firefly oxyluciferin(keto-l), determined by the time dependent-density functional theory(TD-DFT) approach. The analysis is based on a direct comparison with the highly correlated CASSCF(MS-CASPT2) ab initio approach. 49 DFT functionals were considered and applied to the study. Among the tested functionals, mPW3PBE, B3PW91 and B3P86 give the best performance for ground-state geometry, absorption spectrum, excited-state geometry and emis- sion spectrum. 展开更多
关键词 FIREFLY Time dependent-density functional theory(TD-DFT) BENCHMARKING Keto-1 Excited state Emission spectrum
原文传递
上一页 1 下一页 到第
使用帮助 返回顶部