A density-functional study on the change of Q/B-band intensity ratio of zinc tetraphenylporphyrin in solvents

Febdian Rusydi, Adhitya Gandaryus Saputro, Hideaki Kasai

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4 Citations (Scopus)

Abstract

We study the Q/B-band intensity ratio (IQ/B) of zinc tetraphenylporphyrin (ZnTPP) in various solvents from its electronic structure by utilizing the polarizable continuum model and density functional theory (DFT). The selected solvents are benzene, chloroform, dichloromethane, pyridine and methanol. The Q/B-band intensity ratio is simplified by dipole strength of HOMO → LUMO and HOMO-1 → LUMO from a two-level system, or fQ/B. The results show the linear correlation between the calculated fQ/B and the experimental IQ/B. This suggests that I Q/B of ZnTPP in solvents can be studied from dipole strength ratio from a two-level system, where the orbitals are determined by DFT. The change of fQ/B is due to the change of frontier molecular orbital shape of ZnTPP which are dominantly constructed by pz-orbital. In the core part of ZnTPP, the change of pz-orbital shape is inversely proportional to the solvent dielectric constant, ¥ .

Original languageEnglish
Article number084802
JournalJournal of the Physical Society of Japan
Volume83
Issue number8
DOIs
Publication statusPublished - 15 Aug 2014
Externally publishedYes

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