TY - JOUR
T1 - The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine
T2 - The effect of amino-substitution
AU - Nachtigallová, Dana
AU - Barbatti, Mario
AU - Szymczak, Jaroslaw J.
AU - Hobza, Pavel
AU - Lischka, Hans
N1 - Funding Information:
This work has been supported by the Austrian Science Fund (Special Research Program F16 (Advanced Light Sources) and F41 (ViCoM) and Project P18411-N19). Support by the grant from the Ministry of Education of the Czech Republic (Center for Biomolecules and Complex Molecular Systems, LC512) and by the Praemium Academiae of the Academy of Sciences of the Czech Republic , awarded to PH in 2007, is gratefully acknowledged. This work was part of the research project Z40550506 of the Institute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic. The technical support and computer time at the Vienna Scientific Cluster (Project Nos. 70019 and 70151) and at the Poznan Supercomputing and Networking Center is also acknowledged.
PY - 2010/9/10
Y1 - 2010/9/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77956339763&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.07.098
DO - 10.1016/j.cplett.2010.07.098
M3 - Article
AN - SCOPUS:77956339763
VL - 497
SP - 129
EP - 134
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -