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

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