TY  - JOUR
A1  - Picconi, David
T1  - Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline
JF  - Photochemical & photobiological sciences
N2  - The photoinduced nonadiabatic dynamics of the enol-keto isomerization of 10-hydroxybenzo[h]quinoline (HBQ) are studied computationally using high-dimensional quantum dynamics. The simulations are based on a diabatic vibronic coupling Hamiltonian, which includes the two lowest pi pi* excited states and a n pi* state, which has high energy in the Franck-Condon zone, but significantly stabilizes upon excited state intramolecular proton transfer. A procedure, applicable to large classes of excited state proton transfer reactions, is presented to parametrize this model using potential energies, forces and force constants, which, in this case, are obtained by time-dependent density functional theory. The wave packet calculations predict a time scale of 10-15 fs for the photoreaction, and reproduce the time constants and the coherent oscillations observed in time- resolved spectroscopic studies performed on HBQ. In contrast to the interpretation given to the most recent experiments, it is found that the reaction initiated by 1 pi pi* <- S-0 photoexcitation proceeds essentially on a single potential energy surface, and the observed coherences bear signatures of Duschinsky mode-mixing along the reaction path. The dynamics after the 2 pi pi* <- S-0 excitation are instead nonadiabatic, and the n pi* state plays a major role in the relaxation process. The simulations suggest a mainly active role of the proton in the isomerization, rather than a passive migration assisted by the vibrations of the benzoquinoline backbone. <br /> [GRAPHICS] <br /> .
KW  - Excited state proton transfer
KW  - Quantum dynamics
KW  - Nonadiabatic effects
KW  - Spectroscopy
KW  - Coherences
Y1  - 2021
U6  - https://doi.org/10.1007/s43630-021-00112-z
SN  - 1474-905X
SN  - 1474-9092
VL  - 20
IS  - 11
SP  - 1455
EP  - 1473
PB  - Springer
CY  - Heidelberg
ER  - 
TY  - JOUR
A1  - Zehbe, Rolf
A1  - Zehbe, Kerstin
T1  - Strontium doped poly-epsilon-caprolactone composite scaffolds made by reactive foaming
JF  - The European journal of the history of economic thought
N2  - In the reconstruction and regeneration of bone tissue, a primary goal is to initiate bone growth and to stabilize the surrounding bone. In this regard, a potentially useful component in biomaterials for bone tissue engineering is strontium, which acts as cationic active agent, triggering certain intracellular pathways and acting as so called dual action bone agent which inhibits bone resorption while stimulating bone regeneration. In this study we established a novel processing for the foaming of a polymer (poly-epsilon-caprolactone) and simultaneous chemical reaction of a mixture of calcium and strontium hydroxides to the respective carbonates using supercritical carbon dioxide. The resultant porous composite scaffold was optimized in composition and strontium content and was characterized via different spectroscopic (infrared and Raman spectroscopy, energy dispersive X-ray spectroscopy), imaging (SEM, mu CT), mechanical testing and in vitro methods (fluorescence vital staining, MTT-assay). As a result, the composite scaffold showed good in vitro biocompatibility with partly open pore structure and the expected chemistry. First mechanical testing results indicate sufficient mechanical stability to support future in vivo applications. (C) 2016 Elsevier B.V. All rights reserved.
KW  - Strontium
KW  - Poly-epsilon-caprolactone
KW  - Porous scaffold
KW  - CAL-72 osteoblasts
KW  - L-929 fibroblasts
KW  - Reactive foaming
KW  - mu CT imaging
KW  - Spectroscopy
Y1  - 2016
U6  - https://doi.org/10.1016/j.msec.2016.05.045
SN  - 0928-4931
SN  - 1873-0191
VL  - 67
SP  - 259
EP  - 266
PB  - Elsevier
CY  - Amsterdam
ER  -