Dipole strength calculation based on two-level system approximation to study Q=B-band intensity ratio of ZnTBP in solvent

Febdian Rusydi, Ganes Shukri, Adithya G. Saputro, Mohammad K. Agusta, Hermawan K. Dipojono, Suprijadi Suprijadi

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3 Citations (Scopus)

Abstract

We study the Q=B-band dipole strength of zinc tetrabenzoporphyrin (ZnTBP) using density functional theory (DFT) in various solvents. The solvents are modeled using the polarized continuum model (PCM). The dipole strength calculations are approached by a two-level system, where the Q-band is described by the HOMO → LUMO electronic transition and the B-band by the HOMO 1→ LUMO electronic transition. We compare the results with the experimental data of the Q=B-band intensity ratio. We also perform time-dependent DFT coupled with PCM to calculate the Q/B-band oscillator strength ratio of ZnTBP. The results of both methods show a general trend with respect to the experimental Q/B-band intensity ratio in solvents, except for the calculation in the water solvent. Even so, the approximation is a good starting point for studying the UV-vis spectrum based on DFT study alone.

Original languageEnglish
Article number044706
JournalJournal of the Physical Society of Japan
Volume86
Issue number4
DOIs
Publication statusPublished - 15 Apr 2017

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