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
收藏
页数：16
相关论文
共 50 条
  • [1] REACTIONS OF ETHYL CYANOFORMATE WITH (NP3)NI, (NP3)COH [NP3 = N(CH2CH2PPH2)3], AND (TRIPHOS)NI [TRIPHOS = MEC(CH2PPH2)3] - CRYSTAL-STRUCTURES OF THE ETHOXYCARBONYL COMPLEXES [(NP3)NI(CO2ET)]BPH4 AND (TRIPHOS)NI(CN)(CO2ET)
    BIANCHINI, C
    MASI, D
    MELI, A
    SABAT, M
    ORGANOMETALLICS, 1986, 5 (08) : 1670 - 1675
  • [2] Methyl transfer from methylcobaloxime to (triphos)Ni(PPh3): Relevance to the mechanism of acetyl coenzyme a synthase
    Eckert, Nathan A.
    Dougherty, William G.
    Yap, Glenn P. A.
    Riordan, Charles G.
    Journal of the American Chemical Society, 2007, 129 (30): : 9286 - 9287
  • [3] Methyl transfer from methylcobaloxime to (Triphos)Ni(PPh3):: Relevance to the mechanism of acetyl coenzyme A synthase
    Eckert, Nathan A.
    Dougherty, William G.
    Yap, Glenn P. A.
    Riordan, Charles G.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (30) : 9286 - +
  • [4] Methyl transfer reaction between MeI and Ni(PPh2CH2CH2SEt)2 complex. A DFT study
    Sitek, Patrycja
    Jaworska, Maria
    Lodowski, Piotr
    Chmielowska, Aleksandra
    INORGANIC CHEMISTRY COMMUNICATIONS, 2013, 29 : 65 - 69
  • [5] 7-COORDINATE TRIPHOS (TRIPHOS=PH(2)P(CH2)(2)PPH(CH2)(2)PPH(2) ) COMPLEXES OF MOLYBDENUM(II) AND MOLYBDENUM (II) AND TUNGSTEN(II) - [WI2(CO)(3)(ETA(2)-TRIPHOS)], A NOVEL MONODENTATE PHOSPHINE LIGAND
    BAKER, PK
    SHERLOCK, DJ
    POLYHEDRON, 1994, 13 (03) : 525 - 527
  • [6] Synthesis and X-ray structures of RuCpClL [L = (η1-PPh2py)2 and η2-triphos] and [RuCp{η3- (PPh2)3CH}][PF6].: The first η3-(PPh2)3CH complex of Ru(II)
    Rida, MA
    Copéret, C
    Smith, AK
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2001, 628 (01) : 1 - 10
  • [7] Bimolecular reaction of CH3 + CO in solid p-H2: Infrared absorption of acetyl radical (CH3CO) and CH3-CO complex
    Das, Prasanta
    Lee, Yuan-Pern
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (24):
  • [8] A COMPARISON OF FACE-CAPPING VERSUS FRAGMENTATION REACTIONS OF [RH4(CO)12] WITH TRIPHOS, (MEC(CH2PPH2)3) AND TRIPOD, (HC(PPH2)3) - CRYSTAL-STRUCTURE OF [(TRIPHOS)RH(MU-CO)2RH(TRIPHOS)]
    ALLEVI, C
    GOLDING, M
    HEATON, BT
    GHILARDI, CA
    MIDOLLINI, S
    ORLANDINI, A
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1987, 326 (01) : C19 - C22
  • [9] Rate Coefficients for the Reaction of the Acetyl Radical, CH3CO, with Cl2 between 253 and 384 K
    Gierczak, T.
    Rajakumar, B.
    Flad, Jonathan E.
    Burkholder, James B.
    INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2009, 41 (08) : 543 - 553
  • [10] NMR BEHAVIOR OF THE SYSTEM CH3CO(DMG)2S(CH3)2-CH3SNCL3 - A PRELIMINARY-STUDY OF ALKYL TRANSFER PROCESSES BETWEEN METALLIC CENTERS
    CROS, G
    DARBIEU, MH
    LAURENT, JP
    INORGANIC & NUCLEAR CHEMISTRY LETTERS, 1980, 16 (06): : 349 - 353
12345