Structure of the photochemical reaction path populated via promotion of CF2i2 into its first excited state

Patrick Z. El-Khoury, Alexander N. Tarnovsky, Igor Schapiro, Mikhail N. Ryazantsev, Massimo Olivucci

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The photochemical reaction path following the promotion of CF 2I2 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 CF 2I2.

Original languageAmerican English
Pages (from-to)10767-10771
Number of pages5
JournalJournal of Physical Chemistry A
Volume113
Issue number40
DOIs
StatePublished - 8 Oct 2009
Externally publishedYes

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