1.
Molecules
; 27(21)2022 Oct 26.
Article
in English
| MEDLINE
| ID: mdl-36364093
ABSTRACT
The factors that affect acceleration and high trans/cis selectivity in the catalytic cyclopropanation reaction of styrene with ethyl diazoacetate by cobalt N-confused porphyrin (NCP) complexes were investigated using density functional theory calculations. The reaction rate was primarily related to the energy gap between the cobalt-carbene adduct intermediates, A and B, which was affected by the NCP skeletons and axial pyridine ligands more than the corresponding porphyrin complex. In addition, high trans/cis stereoselectivity was determined at the TS1 and, in part, in the isomerization process at the carbon-centered radical intermediates, Ctrans and Ccis.
Subject(s)
Porphyrins , Ligands , Cobalt , Carbon , Alkenes
2.
Chudoku Kenkyu
; 26(1): 72-7, 2013 Mar.
Article
in Japanese
| MEDLINE
| ID: mdl-23600273