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Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases
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10.1063/1.4798642
/content/aip/journal/jcp/138/13/10.1063/1.4798642
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798642

Figures

Image of Scheme 1.
Scheme 1.
Image of FIG. 1.
FIG. 1.

Contour plots of the S0 and S1 potential energy surfaces as functions of the C5-N1-N2-C3 and C6-C7-C8-C4 dihedral angles, along with the relaxation times and pathways among the E, Z, CI_E, and CI_Z points in the S0 and S1 states.

Image of FIG. 2.
FIG. 2.

Plots of the C5-N1-N2-C3 and C6-C7-C8-C4 dihedral angles as functions of time for the photo-induced EZ process: (a) the 100 trajectories in the gas phase, (b) the 30 trajectories in the CH3OH solution, (c) the 46 reactive trajectories in the gas phase, and (d) the 13 reactive trajectories in the CH3OH solution.

Image of FIG. 3.
FIG. 3.

The selected stationary and intersection structures with the E, Z, L, and TS_EL bond parameters from the B3LYP/6-31G* optimization and the CI_E and CI_Z bond parameters from the CAS(6,4)/3-21G* optimization (⊥: the C5-N1-N2-C3 angle is in the range of 85°–100°).

Image of FIG. 4.
FIG. 4.

Time dependence of the S1 population: (a) the E isomer in the gas phase (black line) and the CH3OH solution (red line); (b) the Z isomer in the gas phase (black line) and the CH3OH solution (red line).

Image of FIG. 5.
FIG. 5.

Plots of the C5-N1-N2-C3 and C6-C7-C8-C4 dihedral angles as functions of time for the photo-induced ZE process: (a) the 100 trajectories in the gas phase, (b) the 30 trajectories in the CH3OH solution, (c) the 47 reactive trajectories in the gas phase, and (d) the 11 reactive trajectories in the CH3OH solution.

Tables

Generic image for table
Table I.

The fitted time constants (latency time: τ 0, decay time: τ 1, the S1 lifetime: τ), the average hopping angles (C5-N1-N2-C3: θ and C6-C7-C8-C4: φ), and quantum yield (Φ).

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/content/aip/journal/jcp/138/13/10.1063/1.4798642
2013-04-04
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798642
10.1063/1.4798642
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