Delineating the roaming and non-roaming pathways for the NO release in o-nitrofuran and o-nitrothiophene
Sumitra Singh1, Supriyo Santra2, Shaivi Kesari1
1Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India. naresh@chem.iitb.ac.in.
Abstract:
The delineation of NO2 roaming and oxaziridine pathways for NO release is experimentally demonstrated using o-nitrofuran and o-nitrothiophene in lieu of nitrobenzene. The excitation energy dependence of the NO translational energy allows demarcation of the NO2 roaming and oxaziridine pathways above and below 4.66 eV, respectively. Quantum chemical calculations indicate that the roaming pathway can be accessed following T1/S0 crossing at 4.89 eV, which is energetically above the oxaziridine pathway at 4.50 eV.
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