Naslov
The mechanism of the nonadiabatic deactivation of pyrrole

Autori
Vazdar, Mario ; Eckert-Maksić, Mirjana ; Barbatti, Mario Barbatti ; Aquino, Adélia J. A. Aquino, Lischka, Hans

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Abstracts of the Central European Symposium on Theoretical Chemistry 2008 : CESTC 2008 / Čarsky, Petr - Prag, 2008, 50-51

Skup
Central European Symposium on Theoretical Chemistry 2008

Mjesto i datum
Hejnice, Češka Republika, 28.09.2008. - 01.10.2008

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
pyrrole; multireference calculations; conical intersections; nonadiabatic deactivation

Sažetak
Multireference configuration interaction (MRCI) calculations have been performed for pyrrole with the aim of providing an explanation for the experimentally observed photochemical deactivation processes. Potential energy curves and minima on the crossing seam (MXS) were determined using the analytic MRCI gradient and nonadiabatic coupling features of the COLUMBUS program system. A new deactivation mechanism based on an out-of-plane ring deformation will be presented. This mechanism directly couples the charge-transfer pp* and ground states. It may be responsible for more than 50% of the observed photofragments of pp*-excited pyrrole. The ring-deformation mechanism should act complementary to the previously proposed NH-stretching mechanism, thus offering a more complete interpretation of the pyrrole photodynamics.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA