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
  • [41] A computational study on the mechanism and kinetics of the reaction between CH3CH2S and OH
    Zhang, Tianlei
    Wang, Rui
    Zhou, Liting
    Wang, Zhiyin
    Xu, Qiong
    Min, Suotian
    Wang, Wenliang
    RSC ADVANCES, 2014, 4 (108): : 62835 - 62843
  • [42] Kinetics and mechanism of the reactions of CH3CO and CH3C(O)CH2 radicals with O2.: Low-pressure discharge flow experiments and quantum chemical computations
    Kovacs, Gergely
    Zador, Judit
    Farkas, Edit
    Nadasdi, Rebeka
    Szilagyi, Istvan
    Dobe, Sandor
    Berces, Tibor
    Marta, Ferenc
    Lendvay, Gyoergy
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (31) : 4142 - 4154
  • [43] Computational study on the bifurcation mechanism in the H2CO-+CH3Cl → CH 3 CH 2 O + Cl-/H2CO+CH3+Cl- reaction: The importance of intramolecular vibrational redistributions
    Murakami, Tatsuhiro
    Matsumoto, Naoki
    Takayanagi, Toshiyuki
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2025, 1240
  • [44] Mechanism of the atmospheric reaction between the radical CH3SCH2 and O2
    Resende, SM
    De Almeida, WB
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (21): : 4191 - 4195
  • [45] ATTEMPTED GENERATION OF CP(CO)2RE(MU-H)PT(PPH3)2[C(CH3)=CHCH3] FROM REACTION OF CP(CO)2REH- WITH (PPH3)3PT[(E)-C(CH3)=CHCH3]+ PRODUCES CP(CO)2RE(CIS-CH3CH=CHCH3)
    CASEY, CP
    WANG, Y
    ORGANOMETALLICS, 1992, 11 (01) : 13 - 15
  • [46] ON THE REACTION OF [MUCLPD(O-C6H4CH2PPH2)]2 WITH NAMO(CO)3CP]
    ABICHT, HP
    BARTH, R
    PETERS, K
    PETERS, EM
    VONSCHNERING, HG
    ZEITSCHRIFT FUR CHEMIE, 1986, 26 (11): : 409 - 410
  • [47] KINETICS AND MECHANISM OF CO SUBSTITUTION OF M2(CO)10 (M = MN, RE) WITH AN ENTERING LIGAND (PPH3 OR PY) IN THE PRESENCE OF AN O-ATOM TRANSFER REAGENT (ME3NO OR (CH3OC6H4)2TEO)
    GAO, YC
    SHEN, JK
    PENG, L
    SHI, QZ
    BASOLO, F
    JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 1992, 69 (08) : 464 - 469
  • [48] KINETICS AND MECHANISM OF THE 1ST DEOXYGENATION OF NITROAROMATICS BY RU(PH2PCH2CH2PPH2)(CO)3
    SKOOG, SJ
    GLADFELTER, WL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 524 - INOR
  • [49] [(CO)3(PPH3)2OSAG(O2CCF3)] - A MODEL FOR AN INTERMEDIATE ON THE REACTION COORDINATE IN ELECTRON-TRANSFER
    SONG, L
    TROGLER, WC
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1992, 31 (06): : 770 - 772
  • [50] PROTON-TRANSFER AND UNIMOLECULAR DECAY IN THE REACTION HCO++CH3OH-]CH3OH2++CO
    MORYL, JE
    FARRAR, JM
    JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (11): : 2020 - 2027
12345