Mechanism of ultrafast photodecay in restricted motions in protonated schiff bases: The pentadieniminium cation

Jaroslaw J. Szymczak, Mario Barbatti, Hans Lischka

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

Ab initio surface-hopping dynamics simulations for the irans-penta-3,5- dieniminium cation (PSB3) are presented imposing different sets of mechanical restrictions in order to Investigate the response of the molecular system to certain environmental degrees of hindrance. A general scheme for classification of photoisomerization mechanisms In conjugated chains based on the analysis of torsional angles Is proposed allowing direct characterization of the different isomerization mechanisms proposed previously. On the basis of a statistical analysis of 300 trajectories a new photoisomerization mechanism-the Folding Table-was found. This mechanism and the One-Bond-Flip are almost entirely responsible for the photoisomerization process in PSB3.

Original languageEnglish
Pages (from-to)1189-1199
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume4
Issue number8
DOIs
StatePublished - Aug 2008

Fingerprint Dive into the research topics of 'Mechanism of ultrafast photodecay in restricted motions in protonated schiff bases: The pentadieniminium cation'. Together they form a unique fingerprint.

Cite this