@inproceedings{3909f950fbce4e849322a4408aa52577,
title = "Progress on ligands effects in porphyrin-based molecules in benzene solvent for photodynamic therapy applications",
abstract = "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.",
keywords = "Density Functional Theory, photodynamic therapy, tetrabenzo ligand, tetraphenyl ligand, zinc porphyrin",
author = "Vera Khoirunisa and Tanuwijaya, {Viny V.} and Febdian Rusydi and Nugraha and Dipojono, {Hermawan K.}",
year = "2013",
doi = "10.1109/ICICI-BME.2013.6698493",
language = "English",
isbn = "9781479916504",
series = "Proc. of 2013 3rd Int. Conf. on Instrumentation, Communications, Information Technol., and Biomedical Engineering: Science and Technol. for Improvement of Health, Safety, and Environ., ICICI-BME 2013",
publisher = "IEEE Computer Society",
pages = "204--208",
booktitle = "Proc. of 2013 3rd Int. Conf. on Instrumentation, Communications, Information Technol., and Biomedical Engineering",
address = "United States",
note = "2013 3rd International Conference on Instrumentation, Communications, Information Technology, and Biomedical Engineering, ICICI-BME 2013 ; Conference date: 07-11-2013 Through 08-11-2013",
}