Mechanism of Methyl Transfer Reaction between CH3Co(dmgBF2)2py and PPh3Ni(Triphos)

被引：0

作者：

Sitek, Patrycja ^{[1
]}

Lodowski, Piotr ^{[1
]}

Jaworska, Maria ^{[1
]}

机构：

[1] Univ Silesia Katowice, Inst Chem, Szkolna 9, PL-40006 Katowice, Poland

来源：

MOLECULES | 2024年 / 29卷 / 14期

关键词：

cobalt complex; nickel complex; methyl transfer; DFT; dispersion correction; COENZYME-A SYNTHASE; DEHYDROGENASE/ACETYL-COA SYNTHASE; ACETYL-COENZYME; REDOX POTENTIALS; NICKEL-COMPLEXES; NITROSYL COMPLEXES; ACTIVE-SITE; ELECTRON; APPROXIMATION; SOLVATION;

D O I：

10.3390/molecules29143335

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

DFT calculations were performed for the methyl group transfer reaction between CH3Co (dmgBF(2))py and PPh3Ni(Triphos). The reaction mechanism and its energetics were investigated. This reaction is relevant to the catalytic mechanism of the enzyme acetyl coenzyme A synthase. BP86 and PBE functionals and dispersion corrections were used. It was found that intermolecular interactions are very important for this reaction. The influence of the solvent on the reaction was studied.

引用

页数：16

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