Theoretical approach of the mechanism of
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M.T. Rayez; J.C. Rayez; E. Villenave
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Article
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2011
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Elsevier
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English
⚖ 597 KB
In this work, we use quantum chemistry (DFT-UBH&HLYP/6-311G(d,p)) coupled to kinetic calculations to obtain a detailed view of the mechanism of the Cl + aldehyde reactions when the size of the aldehyde increases. A series of linear and ramified aliphatic aldehydes: H and (CH 3 ) 3 CC(O)H has been c