Theoretical and Experimental Study of Complex Ions from Reactions of Al<sup>+</sup> (Cu<sup>+</sup>) with Amine Molecules

Hu, Zhengfa; Luo, Li; Hu, Yihua

doi:10.1002/cjoc.200890210

Cited by 2 publications

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“…A number of such reactions 4–6, 14 have been studied using various techniques and methods. Recently, Hu and coworkers 15 reported the reactions of the Al + and Cu + ions with methylamine (MA, CH 3 NH 2 ) and dimethylamine (DMA, (CH 3 ) 2 NH) using the laser ablation‐molecular beam method. In their time‐of‐flight mass spectra, an Al + ion was observed to react with a single MA or DMA molecule to form a simple 1:1 ion–molecule complex, Al + [CH 3 NH 2 ] or Al + [(CH 3 ) 2 NH)], [Eqs.…”

Section: Introductionmentioning

confidence: 99%

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine

Liu

Zhang

et al. 2009

Int J of Quantum Chemistry

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A very recent laser ablation-molecular beam experiment shows that an Al ϩ ion can react with a single methylamine (MA, CH 3 NH 2 ) or dimethylamine (DMA, (CH 3 ) 2 NH) molecule to form a 1:1 ion-molecule complex Al ϩ [CH 3 NH 2 ] or Al ϩ [(CH 3 ) 2 NH)], whereas a dehydrogenated complex ion Cu ϩ [CH 3 N] or Cu ϩ [C 2 H 5 N] is detected, respectively, in the similar reaction for a Cu ϩ ion. Here, we show a comparative density functional theory study for the reactivities of the Al ϩ and Cu ϩ ions toward MA and DMA to reveal the intrinsic mechanism. It is found that the interactions of the Al ϩ ion with MA and DMA are mostly electrostatic, leading to the direct ion-molecule complexes, Al ϩ ONH 2 CH 3 and Al ϩ ONH(CH 3 ) 2 , in contrast to the non-negligible covalent character in the corresponding Cu ϩ -containing complexes, Cu ϩ ONH 2 CH 3 and Cu ϩ ONH(CH 3 ) 2 . The general dehydrogenation mechanism for MA and DMA promoted by the Cu ϩ ion has been shown, and the preponderant structures contributing to the mass spectra of the product ions Cu ϩ [CH 3 N] and Cu ϩ [C 2 H 5 N] are rationalized as Cu ϩ ONHCH 2 and Cu ϩ ON(CH 2 )(CH 3 ). The presumed dehydrogenation reactions are also discussed for the Al ϩ -containing systems. However, the involved barriers are found to be too high to be overcome at low energy conditions. These results have rationalized all the experimental observations well. FIGURE 5. Calculated minimum energy paths for forming the dehydrogenation products ions Al ϩ (C 2 H 5 N) andCu ϩ (C 2 H 5 N). Numbers refer to the relative stability (in kJ/mol) with respect to the separated reactants calculated at the B3LYP/6-311ϩG(d,p) level.

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Section: Introductionmentioning

confidence: 99%

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine

Liu

Zhang

et al. 2009

Int J of Quantum Chemistry

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A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine

Cheng

Zhang

2009

Journal of Molecular Structure: THEOCHEM

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Theoretical and Experimental Study of Complex Ions from Reactions of Al⁺ (Cu⁺) with Amine Molecules

Abstract: The gas phase reactions of metal ions (Al ＋ molecules, and density functional theory (B3LYP) calculations have been performed to reveal the optimized geometry, energetics, and reaction mechanism of the title reactions with basis set 6-311＋G(d,p) adopted.,

Cited by 2 publications

References 19 publications

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine

A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine

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Theoretical and Experimental Study of Complex Ions from Reactions of Al+ (Cu+) with Amine Molecules

Abstract: The gas phase reactions of metal ions (Al ＋ molecules, and density functional theory (B3LYP) calculations have been performed to reveal the optimized geometry, energetics, and reaction mechanism of the title reactions with basis set 6-311＋G(d,p) adopted.,

Cited by 2 publications

References 19 publications

A comparative theoretical study of the reactivities of the Al+ and Cu+ ions toward methylamine and dimethylamine

A comparative theoretical study of the reactivities of the Al+ and Cu+ ions toward methylamine and dimethylamine

A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine

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Theoretical and Experimental Study of Complex Ions from Reactions of Al⁺ (Cu⁺) with Amine Molecules

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine

A comparative theoretical study of the reactivities of the Al⁺ and Cu⁺ ions toward methylamine and dimethylamine