Chemistry Faculty Publications
Document Type
Article
Abstract
The photochemical reaction path following the promotion of CF2I2 into its lowest-lying excited electronic singlet state has been modeled using ab initio multiconfigurational quantum chemical calculations. It is found that a conical intersection drives the electronically excited CF2I2* species either to the CF2I + I radical pair or back to the starting CF2I2 structure. The structures of the computed relaxation pathways explain the photoproduct selectivity previously observed in the gas phase. Furthermore, the results provide the basis for explaining the condensed-phase photochemistry of CF2I2.
Copyright Statement
Publisher PDF
Repository Citation
El-Khoury, Patrick Z.; Tarnovsky, Alexander N.; Schapiro, Igor; Ryazantsev, Mikhail N.; and Olivucci, Massimo, "Structure Of The Photochemical Reaction Path Populated Via Promotion Of Cf2i2 Into Its First Excited State" (2009). Chemistry Faculty Publications. 79.
https://scholarworks.bgsu.edu/chem_pub/79
Publication Date
10-2009
Publication Title
Journal Of Physical Chemistry A
DOI
https://doi.org/10.1021/jp902873h
Start Page No.
10767
End Page No.
10771