Naslov
Effect of environment on the nonadiabatic excited-state dynamics of formamide

Autori
Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario ; Ruckenbauer, Mattias ; Lischka, Hans

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

Izvornik
The 13th European Symposium on Organic Reactivity - Book of Abstracts / Burk, Peeter - Tartu : University of Tartu, Institute of Chemistry, 2011

ISBN
978-9985-4-0670-0

Skup
The 13th European Symposium on Organic Reactivity

Mjesto i datum
Tartu, Estonija, 11.09.2011. - 16.09.2011

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
formamide; photodissociation; dynamics calculations; environment effects

Sažetak
Results of non-adiabatic on-the-fly dynamics simulations of the photodynamics of formamide in the gas phase , argon matrix and solvents (water and hexane) will be presented. Calculations in the condensed media were performed using recently developed nonadiabatic photodynamics QM/MM approach. Special attention in discussing results will be laid on the effect of environment on photodissiciation process. In all examined media the primary deactivation process was found to be dissociation of the C-N bond in agreement with available experimental data. It will be shown that environment has strong impact on the efficacy of deactivation, as well as on t eoutcome of the process. For instance, while in the gas phase formation of fully separated NH2 and HCO radicals, as well as NH3 and CO, were observed, photodissociation in the argon matrix ends up in the NH2 HCO radical pair. On the other hand, most of the dissociation fragments decayed to the ground state in the aqueous media recombine into the starting molecule.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA