The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

0351537 - ÚOCHB 2011 RIV NL eng J - Článek v odborném periodiku
Nachtigallová, Dana - Barbatti, M. - Szymczak, J. J. - Hobza, Pavel - Lischka, Hans
The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution.
Chemical Physics Letters. Roč. 497, 1/3 (2010), s. 129-134. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: nonadiabatic dynamical simulation * pyrimidine bases * ab initio methods
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.282, rok: 2010

Nonadiabatic photodynamical surface hopping simulations of 4-aminopyrimidine and 2,4-diaminopyrimidine were performed at multi-configurational level. Additional NH2 substitution blocks part of the ring puckering modes necessary to reach ultrafast deactivation channels but does not affect the excited-state lifetime of 2,4-diaminopyrimidine significantly since other pathways leading to ultrafast relaxation can be utilized. The effect of the excess energy on the relaxation mechanism of 2,4-diaminopyrimidine was studied. It is shown that the amount of initial energy influences the time to reach the crossing seam and thus the lifetime. This study is important when interpreting the experimental results performed at different pump energies.
Trvalý link: http://hdl.handle.net/11104/0006168