Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00439875" target="_blank" >RIV/61388955:_____/12:00439875 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1117/12.930478" target="_blank" >http://dx.doi.org/10.1117/12.930478</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1117/12.930478" target="_blank" >10.1117/12.930478</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study

Popis výsledku v původním jazyce

The cis-trans isomerization of azobenzene upon S-1(n,pi*) excitation is studied both in gas phase and in solution. Our study is based on ab initio non-adiabatic dynamics simulations with the non-adiabatic effects included via the fewest-switches surfacehopping method with potential-energy surfaces and couplings determined on the fly. The non-adiabatic couplings have been computed based on overlaps of CASSCF wave functions. The solvent is described using classical molecular dynamics employing the quantum mechanics/molecular mechanics (QM/MM) approach. Azobenzene photoisomerization upon S-1(n,pi*) excitation occurs purely as a rotational motion of the central CNNC moiety. Two non-equivalent rotational pathways, corresponding to clockwise or counterclockwise rotation, are available. The course of the rotational motion is strongly dependent on the initial conditions. The internal conversion occurs via a S-0/S-1 crossing seam located near the midpoint of both of these rotational pathways.

Název v anglickém jazyce

Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study

Popis výsledku anglicky

The cis-trans isomerization of azobenzene upon S-1(n,pi*) excitation is studied both in gas phase and in solution. Our study is based on ab initio non-adiabatic dynamics simulations with the non-adiabatic effects included via the fewest-switches surfacehopping method with potential-energy surfaces and couplings determined on the fly. The non-adiabatic couplings have been computed based on overlaps of CASSCF wave functions. The solvent is described using classical molecular dynamics employing the quantum mechanics/molecular mechanics (QM/MM) approach. Azobenzene photoisomerization upon S-1(n,pi*) excitation occurs purely as a rotational motion of the central CNNC moiety. Two non-equivalent rotational pathways, corresponding to clockwise or counterclockwise rotation, are available. The course of the rotational motion is strongly dependent on the initial conditions. The internal conversion occurs via a S-0/S-1 crossing seam located near the midpoint of both of these rotational pathways.

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of SPIE. NANOENGINEERING: FABRICATION, PROPERTIES, OPTICS, AND DEVICES IX

ISBN

978-0-8194-9180-0

ISSN

—

e-ISSN

—

Počet stran výsledku

6

Strana od-do

—

Název nakladatele

SPIE-INT SOC OPTICAL ENGINEERING

Místo vydání

Bellingham

Místo konání akce

San Diego

Datum konání akce

14. 8. 2012

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000312959400019