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

Dana Nachtigallová, Mario Barbatti, Jaroslaw J. Szymczak, Pavel Hobza, Hans Lischka

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)129-134
Number of pages6
JournalChemical Physics Letters
Volume497
Issue number1-3
DOIs
StatePublished - Sep 10 2010

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