Abstract
The reaction of Au + ( 1S, 3D) with CH 3Cl has been investigated at B3LYP and CCSD(T) levels of theory. The reaction pathways of both HCl- and H 2-elimination were identified on the singlet surface, whereas only H 2-elimination pathway was found on the triplet surface. The calculated results indicate that HCl-elimination is energetically much more favorable than H 2-elimination. Two reaction pathways were identified for HCl-elimination: (a) Au ++CH 3Cl → Cl–Au +–CH 3 → ClAuH +–CH 2 → (HCl)–Au +–CH 2 → HCl+ AuCH 2 + ; (b) Au ++CH 3Cl→H–Au +–CH 2Cl → Au +–CH 2(HCl) → HCl+ AuCH 2 + . Pathway a has activation energy barrier of 25.2 kJ/mol at CCSD(T) level, while pathway b is barrierless. In addition, formation of other possible products (AuCl +, AuCl, AuH + and AuH) has also been discussed. All the results of this study well rationalized the experimental observations.
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