TY - JOUR
T1 - Dipole strength calculation based on two-level system approximation to study Q=B-band intensity ratio of ZnTBP in solvent
AU - Rusydi, Febdian
AU - Shukri, Ganes
AU - Saputro, Adithya G.
AU - Agusta, Mohammad K.
AU - Dipojono, Hermawan K.
AU - Suprijadi, Suprijadi
N1 - Publisher Copyright:
© 2017 The Physical Society of Japan.
PY - 2017/4/15
Y1 - 2017/4/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85017473011&partnerID=8YFLogxK
U2 - 10.7566/JPSJ.86.044706
DO - 10.7566/JPSJ.86.044706
M3 - Article
AN - SCOPUS:85017473011
SN - 0031-9015
VL - 86
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 4
M1 - 044706
ER -