TY - JOUR
T1 - The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer
T2 - Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline
AU - Schriever, Christian
AU - Barbatti, Mario
AU - Stock, Kai
AU - Aquino, Adélia J.A.
AU - Tunega, Daniel
AU - Lochbrunner, Stefan
AU - Riedle, Eberhard
AU - de Vivie-Riedle, Regina
AU - Lischka, Hans
N1 - Funding Information:
This work was supported by the Austrian Science Fund within the framework of the Special Research Program F16 (Advanced Light Sources), Project P18411-N19 and by the DFG-Cluster of Excellence: Munich-Centre for Advanced Photonics. We are grateful for technical support and computer time at the Linux PC cluster Schrödinger III of the computer center of the University of Vienna. Support from the Fonds der Chemischen Industrie and the Deutsche Forschungsgemeinschaft (SPP Femtosekunden-Spektroskopie elementarer Anregungen in Atomen, Molekülen und Clustern) is gratefully acknowledged. The authors thank Hans Langhals for providing the sample used in the experimental work.
PY - 2008/5/23
Y1 - 2008/5/23
N2 - The excited-state intramolecular proton transfer in the aromatic polycycle 10-hydroxybenzo[h]quinoline is investigated by means of transient absorption experiments with 30 fs time resolution, classical dynamics and wavepacket dynamics. The experiments establish the ultrafast transfer after UV excitation and show signatures of coherent vibrational motion in the keto product. To elucidate details of the proton transfer mechanism, the classical dynamics is also performed for 2-(2′-hydroxyphenyl)benzothiazole and the results are compared. For both systems the proton transfer takes place on the ultrafast scale of 30-40 fs, with good agreement between the theoretical investigations and the measurements. The dynamics simulations show that for both molecules the proton is handed over by means of skeletal deformation of the molecule. Due to the more rigid structure of 10-hydroxybenzo[h]quinoline the hydrogen migration mode participates more actively than in 2-(2′-hydroxyphenyl)benzothiazole.
AB - The excited-state intramolecular proton transfer in the aromatic polycycle 10-hydroxybenzo[h]quinoline is investigated by means of transient absorption experiments with 30 fs time resolution, classical dynamics and wavepacket dynamics. The experiments establish the ultrafast transfer after UV excitation and show signatures of coherent vibrational motion in the keto product. To elucidate details of the proton transfer mechanism, the classical dynamics is also performed for 2-(2′-hydroxyphenyl)benzothiazole and the results are compared. For both systems the proton transfer takes place on the ultrafast scale of 30-40 fs, with good agreement between the theoretical investigations and the measurements. The dynamics simulations show that for both molecules the proton is handed over by means of skeletal deformation of the molecule. Due to the more rigid structure of 10-hydroxybenzo[h]quinoline the hydrogen migration mode participates more actively than in 2-(2′-hydroxyphenyl)benzothiazole.
KW - On-the-fly classical dynamics
KW - Photodynamics
KW - TD-DFT
KW - Transient spectroscopy
KW - Ultrafast proton transfer
KW - Wavepacket dynamics
UR - http://www.scopus.com/inward/record.url?scp=43049174723&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2007.10.021
DO - 10.1016/j.chemphys.2007.10.021
M3 - Article
AN - SCOPUS:43049174723
SN - 0301-0104
VL - 347
SP - 446
EP - 461
JO - Chemical Physics
JF - Chemical Physics
IS - 1-3
ER -