Optimal control of the initiation of a pericyclic reaction in the electronic ground state

Journal of Chemical Sciences

Jörn Manz1¹  Timm Bredtmann1¹ 

[1] Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany$$

关键词: Quantum dynamics;    optimal control;    pericyclic reaction;    semibullvalene.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Pericyclic reactions in the electronic ground state may be initiated by down-chirped pump-dump sub-pulses of an optimal laser pulse, in the ultraviolet (UV) frequency and sub-10 femtosecond (fs) time domain. This is demonstrated by means of a quantum dynamics model simulation of the Cope rearrangement of Semibullvalene. The laser pulse is designed by means of optimal control theory, with detailed analysis of the mechanism. The theoretical results support the recent experimental initiation of a pericyclic reaction. The present approach provides an important step towards monitoring asynchronous electronic fluxes during synchronous nuclear pericyclic reaction dynamics, with femto-to-attosecond time resolution, as motivated by the recent prediction of our group.

【 授权许可】

Unknown