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Inside Cover, Volume 114, Issue 8
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24660
Subject(s) - cover (algebra) , chemistry , quantum chemistry , coupled cluster , computational chemistry , reaction mechanism , catalysis , organic chemistry , molecule , mechanical engineering , engineering
The oxidation of sulfides plays an important role in organic and environmental chemistry. In the work by Carlos M. Silva et al. on page 501 , a pH‐dependent reaction mechanism of dimethyl sulfide oxidation by hydrogen peroxide is elucidated by quantum chemistry calculations. While the OH 2 − species is unreactive, the H 3 O 2 + ion is elusive, and the true species that is formed in a solution is the H 3 O + (H 2 O 2 )(H 2 O) 2 cluster. This species is highly reactive, and its reaction with dimethyl sulfide leads to the formation of the H 3 O 2 + ion along the reaction pathway. Quantum chemistry calculations predict the pH‐rate profile in very good agreement with experimental data.