Abstract:
:Density functional theory (DFT) was used to investigate cobalt(0)-catalyzed intramolecular hydroacylation of 4-pentenal. The calculated results indicated the involvement of five possible reaction pathways: the formation of cyclopentanone, cyclobutanone, butylenes, cyclobutane, and cyclopropane, respectively. The former two are pathways of Co(0)-catalyzed intramolecular hydroacylation, while the latter three are pathways of decarbonylation. The formation of cyclopentanone was the most favorable channel, and the oxidative addition reaction of 4-pentenal was the rate-determining step. Hence, the dominant product predicted theoretically was cyclopentanone, which was consistent with experimental results. Solvation had a significant effect, and greatly decreased the free energies of all intermediates and transition states.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Meng Q,Wang F,Li Mdoi
10.1007/s00894-013-1772-5subject
Has Abstractpub_date
2013-06-01 00:00:00pages
2225-34issue
6eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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