TY - JOUR
T1 - A density-functional study on the change of Q/B-band intensity ratio of zinc tetraphenylporphyrin in solvents
AU - Rusydi, Febdian
AU - Saputro, Adhitya Gandaryus
AU - Kasai, Hideaki
N1 - Publisher Copyright:
© 2014 The Physical Society of Japan.
PY - 2014/8/15
Y1 - 2014/8/15
N2 - 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, ¥ .
AB - 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, ¥ .
UR - http://www.scopus.com/inward/record.url?scp=84924968630&partnerID=8YFLogxK
U2 - 10.7566/JPSJ.83.084802
DO - 10.7566/JPSJ.83.084802
M3 - Article
AN - SCOPUS:84924968630
SN - 0031-9015
VL - 83
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 8
M1 - 084802
ER -