TY - JOUR
T1 - Photoinduced charge separation in indole-water clusters
AU - Sobolewski, Andrzej L.
AU - Domcke, Wolfgang
N1 - Funding Information:
This work has been supported by the Deutsche Forschungsgemeinschaft and the Committee for Scientific Research of Poland (Grant No. 3 T09A 082 19).
PY - 2000/10/13
Y1 - 2000/10/13
N2 - Ab initio (RHF, MP2, CASSCF and CASPT2) calculations in the ground and the lowest excited singlet states have been performed for indole-water clusters. The calculations reveal a remarkable role of the lowest 1πσ* state in the photochemistry of these systems: indole in the 1πσ* state ejects an electron into the aqueous environment, leading to the formation of a charge-separated state. The computational results indicate that indole-water clusters are good models for the investigation of the mechanistic details of the electron solvation process occurring upon UV photoexcitation of indole and tryptophan in liquid water.
AB - Ab initio (RHF, MP2, CASSCF and CASPT2) calculations in the ground and the lowest excited singlet states have been performed for indole-water clusters. The calculations reveal a remarkable role of the lowest 1πσ* state in the photochemistry of these systems: indole in the 1πσ* state ejects an electron into the aqueous environment, leading to the formation of a charge-separated state. The computational results indicate that indole-water clusters are good models for the investigation of the mechanistic details of the electron solvation process occurring upon UV photoexcitation of indole and tryptophan in liquid water.
UR - http://www.scopus.com/inward/record.url?scp=0001111272&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00983-0
DO - 10.1016/S0009-2614(00)00983-0
M3 - Article
AN - SCOPUS:0001111272
SN - 0009-2614
VL - 329
SP - 130
EP - 137
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -