Coote, Michelle; Wood, Geoffrey; Radom, Leo
Barriers and enthalpies for methyl radical addition to both the C- and S-centers of CH2=S, CH3CH=S, and (CH3)2C=S, and for the methyl-transfer reactions that interconvert the S-centered and C-centered radical products have been calculated via a variety of high-level ab initio molecular orbital procedures, including variants of the CBS, G3, G3-RAD, and W1 methods. An extensive assessment of the performance of the various theoretical procedures has been carried out. One of the important...[Show more]
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