TY - JOUR
T1 - A first principles study on zinc-porphyrin interaction with O2 in zinc-porphyrin(oxygen) complex
AU - Rusydi, Febdian
AU - Agusta, Mohammad Kemal
AU - Saputro, Adhitya Gandaryus
AU - Kasai, Hideaki
PY - 2012/12
Y1 - 2012/12
N2 - We investigate the interaction between zinc-porphyrin and oxygen molecule in zinc-porphy-rin(oxygen) complex using the first principles calculation. At first, we study the electronic and geometric structures of zinc-porphyrin and compare with other metalloporphyrin (metal = Mn, Fe, Co, and Ni). We demonstrate that the electronic structures of zinc-porphyrin are completely different with other metalloporphyrin, therefore its interaction with oxygen molecule is also different. In the ground state, the complex prefers the form 3( 1ZnP-3O2). The singlet oxygen generation can be accessed through 1(ZnP-O2) complex. The excited singlet state of the complex prefers the form 1(1ZnP- 1O2) and allows the interaction between ZnP and O 2 via charge transfer. Furthermore, we construct a mechanism for the quenching of 3ZnP induced by 3O2 where ZnP-O2 complexes act as the intermediate states.
AB - We investigate the interaction between zinc-porphyrin and oxygen molecule in zinc-porphy-rin(oxygen) complex using the first principles calculation. At first, we study the electronic and geometric structures of zinc-porphyrin and compare with other metalloporphyrin (metal = Mn, Fe, Co, and Ni). We demonstrate that the electronic structures of zinc-porphyrin are completely different with other metalloporphyrin, therefore its interaction with oxygen molecule is also different. In the ground state, the complex prefers the form 3( 1ZnP-3O2). The singlet oxygen generation can be accessed through 1(ZnP-O2) complex. The excited singlet state of the complex prefers the form 1(1ZnP- 1O2) and allows the interaction between ZnP and O 2 via charge transfer. Furthermore, we construct a mechanism for the quenching of 3ZnP induced by 3O2 where ZnP-O2 complexes act as the intermediate states.
KW - DFT
KW - Photodynamic therapy
KW - Quenching
KW - Zinc-porphyrin
KW - Zinc-porphyrin(oxygen)
UR - http://www.scopus.com/inward/record.url?scp=84870653802&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.81.124301
DO - 10.1143/JPSJ.81.124301
M3 - Article
AN - SCOPUS:84870653802
SN - 0031-9015
VL - 81
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 12
M1 - 124301
ER -