MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
TD-DFT Studies on Hematoporphyrin and Its Dimers
A. SuvithaR. V. BelosludovH. MizusekiY. KawazoeM. TakedaM. KohnoN. Ohuchi
Author information
JOURNALS FREE ACCESS

2008 Volume 49 Issue 11 Pages 2416-2419

Details
Abstract

A theoretical study has been performed on a hematoporphyrin and its dimers which are components of Photofrin, a photosensitizer. Full geometry optimizations have been carried out using the PBEPBE functional and 6-31G(d) basis set. This combination gives better agreement with X-ray crystal data of porphyrin. Among the dimers studied, the C–C linked structure is found to have the highest stability. The predicted change of free energy (ΔG=−13.9 kcal/mol) suggests that the interconversation of ester to ether would be thermodynamically favorable. The time-dependent density functional theory (TDDFT) studies show that Q-band absorption maxima undergo a less intense transition and low oscillator strength, indicating that dimers have activity when treated under higher dosage.

Information related to the author
© 2008 The Japan Institute of Metals and Materials
Next article
feedback
Top