Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

被引：72

作者：

Barbatti, Mario ^{[1
]}

Ruckenbauer, Matthias ^{[1
]}

Szymczak, Jaroslaw J. ^{[1
]}

Aquino, Adelia J. A. ^{[1
]}

Lischka, Hans ^{[1
]}

机构：

[1] Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 04期

关键词：

D O I：

10.1039/b709315m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Multireference ab initio dynamics simulations have become available as a tool for the investigation of photochemical processes, mainly for those related to nonadiabatic phenomena taking place in the sub-picosecond time scale. For organic molecules, these phenomena are in many cases deeply dependent on the relaxation of the photoexcited pi-system. We review the latest contributions of our group to this subject and report new results for systems studied previously, grouping them in single p bonds, chains and aromatic rings. The dynamics of ethylene and substituted ethylenes is discussed mainly in connection to the competition between the two available relaxation paths in the excited states and their relation to the conical intersections in large systems. The trans-cis and the cis-trans dynamics of the pentadieniminium cation is investigated as well. Finally, we discuss the photodynamics of aminopyrimidine starting in the S-1 and S-2 states and the conclusions, which can be drawn from this for the interpretation of the adenine dynamics.

引用

页码：482 / 494

页数：13

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