A theoretical study on the gas phase reaction of Au+ with CH3F

Li, Tao Hong; Wang, Chuanming; Yu, Shuanbao; Liu, Xiang Yi; Li, Xiang Hong; Xie, Xiao Guang

doi:10.1016/j.cplett.2008.08.073

Cited by 25 publications

(18 citation statements)

References 24 publications

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“…All connectivities of minima and transition states were verified by intrinsic reaction coordinate (IRC) calculations. Previous studies [14,25,26] have shown that the present theoretical method and basis sets can provide reasonable and satisfactory accuracy in dealing with transition metalcontaining systems. Especially, our previous calculations on Y + propyne ?…”

Section: Computational Detailsmentioning

confidence: 88%

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

Wang

et al. 2009

Journal of Molecular Structure: THEOCHEM

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Section: Computational Detailsmentioning

confidence: 88%

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

Wang

et al. 2009

Journal of Molecular Structure: THEOCHEM

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“…A benchmark study of the level of theory required to evaluate the activation energy was carried out for the reaction of Pd with CH 3 F where only C-F activation occurs. 131 27 Au + ( 1 S) and CH 3 F form adducts via either F or one of the C-H bonds, the latter being less stable by about 50 kJ/mol. These two adducts lead to HF elimination in a multi-step process.…”

Section: Scheme 3 the Five Primary Reactive Channels Describing The mentioning

confidence: 99%

Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons

2017

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Partially fluorinated alkanes, arenes, and alkenes can be transformed by a variety of transition metal and lanthanide systems. Although the C-H bond is weaker than the C-F bond regardless of the hybridization of the carbon, the reaction of the C-F bond at the metal is usually more exothermic than the corresponding reaction of the C-H bonds. Both bonds are activated by the metal systems, but the preference for activating these bonds depends on the nature of the hydrocarbon and of the metal system, so that the reaction can be directed exclusively toward C-H or C-F bonds or yield a mixture of products. Additionally, the presence of fluorine differentiates between C-H bonds at different positions resulting in regioselective C-H bond activation; paradoxically, the strongest C-H bond reacts preferentially. The purpose of this review is to describe the field of reactions of partially fluorinated substrates with transition metal atoms, ions, and molecular complexes. The controlling physical properties (thermodynamics and kinetics) are described first, followed by a description of stoichiometric reactions, with the competition between the C-H and C-F activations as focus. A few representative catalytic systems are discussed. The review also highlights the benefit of combining experimental and theoretical studies.

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“…Quantum chemical calculations were carried out using density function theory (DFT) method B3LYP with all electron basis set 6-31G* on all atoms [42]. This theoretical level is denoted as B3LYP/6-31G*.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0M HCl

Deng

et al. 2009

Electrochimica Acta

395

130

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A theoretical study on the gas phase reaction of Au+ with CH3F

Cited by 25 publications

References 24 publications

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons

Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0M HCl

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