Journal
CHEMPHYSCHEM
Volume 7, Issue 7, Pages 1455-1461Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200600080
Keywords
azo compounds; isomerization; molecular dynamics; photochemistry
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We present first-principles molecular dynamics simulations of arzobene and a sterically hindered derivative in the first excited state. The restricted open-shell Kohn-Sham (ROKS) approach is employed to describe the motion in the lowest excited state. The rotational pathway is observed in the molecular dynamics simulations for both azobenzene and its azacrown ether capped derivative.
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