Theoretical study on the oxidative addition of methyl fluoride to Ru+

被引：6

作者：

Bernabe, E. ^{[1
]}

Mendez, O. ^{[1
]}

Colmenares, F. ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 475卷 / 4-6期

关键词：

RELATIVISTIC EFFECTIVE POTENTIALS; C-F BOND; SPIN-ORBIT OPERATORS; METAL-COMPLEXES; GAS-PHASE; TRANSITION-METAL; ACTIVATION; FLUOROMETHANE; REACTIVITY; PLATINUM;

D O I：

10.1016/j.cplett.2009.05.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

CASSCF-MRMP2 calculations have been carried out to analyze the interaction of the CH3F molecule with Ru+. Potential energy curves for the electronic states emerging from the three low-lying states of the reactants were calculated for different approaching modes of the fragments. Whereas no favorable channels were detected for the insertion of the cation into the C-H bond of fluoromethane, stable products for the oxidative addition of the C-F bond of this molecule to Ru+ were obtained for all the electronic channels investigated. The asymptote corresponding to the fluorine abstraction products Ru-F+ + CH3 is above the ground state energy of the reactants. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：188 / 192

页数：5

共 50 条

[1] Activation of methane by Ru+: Experimental and theoretical studies of the thermochemistry and mechanism
Armentrout, P. B.
Chen, Yu-Min
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2017, 413 : 135 - 149
[2] A theoretical study of the fluorine valence shell in methyl fluoride
Castillo, N
Boyd, RJ
CHEMICAL PHYSICS LETTERS, 2005, 403 (1-3) : 47 - 54
[3] Theoretical study of oxidative methane addition to palladium clusters
Mamaev, VM
Gloriozov, IP
Simonyan, VV
Prisyajnyuk, AV
Ustynyuk, YA
MENDELEEV COMMUNICATIONS, 1996, (04) : 146 - 148
[4] THEORETICAL-STUDY OF THE MECHANISM OF SOLVOLYSIS OF METHYL-FLUORIDE
REVETLLAT, JA
OLIVA, A
BERTRAN, J
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1984, (04): : 815 - 818
[5] Theoretical study of the interaction between methyl fluoride, methyl chloride, and methyl bromide with hydrogen peroxide
Nguyen, HMT
Nguyen, MT
Peeters, J
Zeegers-Huyskens, T
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (50): : 11101 - 11108
[6] A theoretical study of the mechanism of oxidative dihydrogen addition to palladium clusters
Mamaev, VM
Gloriozov, IP
Simonyan, VV
Zernova, EV
Prisyajnyuk, AV
Ustynyuk, YA
MENDELEEV COMMUNICATIONS, 1997, (06) : 246 - 248
[7] Ethylene addition to Ru(=CH2)(=O)3 - A theoretical study
Haunschild, Robin
Tuellmann, Sandor
Frenking, Gernot
Holthausen, Max C.
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2009, 694 (7-8) : 1081 - 1090
[8] Theoretical studies of methyl iodide oxidative addition to adjacent metal centers in diplatinum(II) complexes
Hosseini, Fatemeh Niroomand
POLYHEDRON, 2015, 100 : 67 - 73
[9] Theoretical value of the enthalpy of formation of methyl fluoride
EspinosaGarcia, J
CHEMICAL PHYSICS LETTERS, 1996, 250 (01) : 71 - 74
[10] Theoretical Study on the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Fluoride
Chen, Jien-Lian
Hu, Wei-Ping
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2012, 59 (11) : 1401 - 1408

← 1 2 3 4 5 →