Abstract
The reaction mechanisms for dimethyl selenide (DMSe) and dimethyl selenoxide (DMSeO) with OH radical are studied by using quantum chemistry calculations. The structures are optimized at MP2 levels, and electronic energies at Gaussian-4 level. Addition complexes are found between reactants as (CH 3) 2Se · OH, (CH 3) 2Se(O) · OH, and (CH 3) 2SeO · HO, which serve as reaction intermediates for further decompositions to CH 3SeOH + CH 3/CH 3SeCH 2 + H 2O, CH 3Se(O)OH + CH 3, and CH 3Se(O)CH 2 + H 2O, respectively. Under the atmospheric conditions, the dominant product channel for DMSe + OH is CH 3SeCH 2 and (CH 3) 2Se · OH, of which the latter is subsequently converted to DMSeO; while the main product for DMSeO + OH is CH 3Se(O)OH. Hydrate formation for DMSeO would not alter the branch ratios because of its small fraction in the atmosphere.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
