Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene
Joint Authors
Dou, Yusheng
Yuan, Shuai
Hong, Huiling
Wang, Gang
Zhang, Wenying
Lo, Glenn V.
Wu, Weifeng
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-11-03
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
The [2 + 2] photocycloaddition reaction of benzene and ethylene was investigated by semiclassical dynamics simulation and complete active space self-consistent field (CASSCF) ab initio calculations.
Following laser excitation of the benzene molecule, two mechanisms were observed depending on the location of the second C of ethylene in relation to the hexagonal prism space defined by the first C and the plane of the benzene ring.
Synchronous formation of two bonds was observed when the second C is outside the prism space; an asynchronous mechanism is observed otherwise.
Charge transfer was observed only in the asynchronous mechanism; CASSCF calculations suggest that the asynchronous mechanism involves a barrierless path from the Frank-Condon point to a conical intersection, while the synchronous mechanism involves 0.8 eV barrier.
These results are consistent with a higher quantum yield observed in the simulations for the asynchronous pathway.
American Psychological Association (APA)
Yuan, Shuai& Hong, Huiling& Wang, Gang& Zhang, Wenying& Wu, Weifeng& Dou, Yusheng…[et al.]. 2014. Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1037382
Modern Language Association (MLA)
Yuan, Shuai…[et al.]. Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene. International Journal of Photoenergy No. 2014 (2014), pp.1-10.
https://search.emarefa.net/detail/BIM-1037382
American Medical Association (AMA)
Yuan, Shuai& Hong, Huiling& Wang, Gang& Zhang, Wenying& Wu, Weifeng& Dou, Yusheng…[et al.]. Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1037382
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1037382