Insights into the Photo-Decomposition of Azidomethyl Methyl Sulfide: A S/S Conical Intersection on Nitrene Potential Energy Surfaces Leads to Formation of S-Methyl-N-Sulfenylmethanimine.

07:00 EST 13th February 2020 | BioPortfolio

Summary of "Insights into the Photo-Decomposition of Azidomethyl Methyl Sulfide: A S/S Conical Intersection on Nitrene Potential Energy Surfaces Leads to Formation of S-Methyl-N-Sulfenylmethanimine."

UV photo decomposition of azidomethyl methylsulfide (AMMS) yields to a transient S-methylthiaziridine which rapidly evolves to S-methyl-N-sulfenylmethanimine at 10K. This species was detected by infrared matrix isolation spectroscopy. The mechanism of the photoreaction of AMMS has been investigated by a combined approach, using low temperature matrix isolation FTIR spectroscopy in conjunction with two theoretical methods, namely complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2). The key step of the reaction is governed by a S2/S1 conical intersection localized in the neighboring of the singlet nitrene minimum which is formed in the first reaction step of the photolysis, that is, N2 elimination from AMMS. Full assignment of the observed infrared spectra of AMMS has been carried out based on comparison with DFT and second-order perturbation Møller-Plesset (MP2) methods.


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Name: The journal of physical chemistry. A
ISSN: 1520-5215


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