A Computational Study on the Mechanism of Catalytic Cyclopropanation Reaction with Cobalt N-Confused Porphyrin: The Effects of Inner Carbon and Intramolecular Axial Ligand

Autor:	Osamu Iwanaga, Mayuko Miyanishi, Toshihiro Tachibana, Takaaki Miyazaki, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyuki Furuta
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	N-confused porphyrin cyclopropanation reaction theoretical calculation acceleration effect trans/cis selectivity Organic chemistry QD241-441
Zdroj:	Molecules, Vol 27, Iss 21, p 7266 (2022)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules27217266
Popis:	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.
Databáze:	Directory of Open Access Journals
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