• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>International Conference on Instrumentation, Communications, Information Technology, and Biomedical Engineering >Progress on ligands effects in porphyrin-based molecules in benzene solvent for photodynamic therapy applications
【24h】

Progress on ligands effects in porphyrin-based molecules in benzene solvent for photodynamic therapy applications

机译：光动力治疗应用苯溶剂中卟啉基分子的配体效应研究进展

获取原文
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Density Functional Theory (DFT) calculations are carried out to investigate the ligands effects on porphyrin-based molecule in benzene solvent environment. Benzene solvent is modeled by PCM Tomasi. We are motivated to study the alternation of electronic and geometric structure of porphyrin-based molecule in the presence of ligands for achieving theoretical explanation about ligand porphyrin-based behaviours. We aim to investigate the ligands effect on the groundstate electronic structure of porphyrin-based molecules. This investigation will lead us in better understanding on characteristic of porphyrin-based molecule as photosensitizer in benzene solvent environment. We perform the electronic structure calculation of ZnP, ZnTPP, ZnTBP, H2TPP and H2TBP in the ground state. The results show that ligands distortion induces the point group symmetry of ZnTBP, ZnTPP, H2TBP and H2TPP belong to the trivial point group (C1) in benzene environment. Tetrabenzo ligand distortions significantly change the Zn-N bond of ZnP. The energy difference between HOMO and HOMO-1 is increasing in the present of ligand. We also report that benzene solvent has only significant contribution to the alternation of EΔ of porphyrin-based molecules.
机译：进行密度函数理论（DFT）计算，以研究苯溶剂环境中卟啉基分子的配体效应。苯溶剂由PCM Tomasi建模。我们有动力研究卟啉基分子的电子和几何结构在配体存在下的交替，以实现关于配体卟啉的行为的理论解释。我们的目的是探讨对基于卟啉分子的地下电子结构的配体效应。该调查将导致我们更好地了解苯溶剂环境中卟啉基分子的特征。我们在地面执行ZnP，ZnTPP，ZnTBP，H2TPP和H2TBP的电子结构计算。结果表明，配体畸变引起ZnTBP，ZnTPP，H2TBP和H2TPP的点组对称性属于苯环境的普通点组（C1）。 Tetrabenzo配体扭曲显着改变ZnP的Zn-N键。 HOMO和HOMO-1之间的能量差异在配体的目前增加。我们还报告苯溶剂对卟啉基分子Eδ的交替具有显着贡献。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号