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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Methyl and Ethyl Cation Affinities of Rare Gas Atoms and Ni
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Methyl and Ethyl Cation Affinities of Rare Gas Atoms and Ni

机译：稀有气体原子和Ni的甲基和乙基阳离子亲和力

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摘要

Gas-phase methyl cation affinities(MCAs)for rare gases Ne,Kr,and Xe were measured with a pulsed electron-beam high-pressure mass spectrometer.The MCAs for Ne and Kr were determined to be 1.2(+-)0.3 and 19.8(+-)2.0 kcal/mol,respectively,by the observation of the clustering reaction,CH_3~++Rg = CH_3~+(Rg)(Rg = Ne and Kr).The MCA of Xe was measured to be 2.0(+-)0.6 kcal/mol larger than that of N_2 by the observation of the substitution reaction CH_3~+(N_2)+Xe = CH_3~+(Xe)+N_2.Based on the MCA of N_2 of 44.1 kcaymol proposed by McMahon et al.,the MCA of Xe is determined to be 46.1(+-)0.6 kcal/mol.Molecular orbital calculations at six different levels consistently gave almost identical MCA values for each of the rare gases.At QCISD(T)(full)/6-311++G(2df,p)//B3LYP/6-311++G(d,p),the calculated values(all in kcaymol)are as follows:He,0.6;Ne,2.2;Ar,15.9;Kr,24.1;and N_2,43.2.For Xe at B3LYP/DZVP//B3LYP/DZVP,the calculated MCA is 39.0 kcal/mol.The ethyl cation affinities of Ar,Kr,and Xe were also measured.They are ~1.7,3.2(+-)0.3,and 6.8(+-)0.3,respectively.The stabilities of C_2H_5~+(Rg)and C_2H_5~+(N_2)were discussed in terms of nonclassical(bridge)and classical(open)structures of C_2H_5~+.
机译：用脉冲电子束高压质谱仪测量稀有气体Ne，Kr和Xe的气相甲基阳离子亲和力（MCAs），确定Ne和Kr的MCAs分别为1.2（±）0.3和19.8。通过观察团簇反应，分别为（+-）2.0 kcal / mol，CH_3〜++ Rg = CH_3〜+（Rg）（Rg = Ne和Kr），测得Xe的MCA为2.0（+ -）通过观察取代反应CH_3〜+（N_2）+ Xe = CH_3〜+（Xe）+ N_2比N_2大0.6 kcal / mol。基于McMahon等人提出的44.1 kcaymol N_2的MCA。 Xe的MCA被确定为46.1（±）0.6 kcal / mol。在六个不同水平上的分子轨道计算始终得出每种稀有气体的MCA值几乎相同。在QCISD（T）（full）/ 6 -311 ++ G（2df，p）// B3LYP / 6-311 ++ G（d，p），计算值（单位为千卡摩尔）如下：He，0.6; Ne，2.2; Ar，15.9; Kr，24.1;和N_2,43.2。对于B3LYP / DZVP // B3LYP / DZVP处的Xe，计算得出的MCA为39.0 kcal / mol.Ar，Kr和Xe的乙基阳离子亲和力也为测量值分别为〜1.7、3.2（+-）0.3和6.8（+-）0.3.C_2H_5〜+（Rg）和C_2H_5〜+（N_2）的稳定性从非经典（桥）和C_2H_5〜+的经典（开放）结构。

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