中性和阴离子主族元素氢化物的甲基阳离子亲合势：元素周期表中的趋势及与质子亲合势的关系。
Methyl cation affinities of neutral and anionic maingroup-element hydrides: trends across the periodic table and correlation with proton affinities.
机构信息
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands.
出版信息
J Phys Chem A. 2010 Jul 22;114(28):7604-8. doi: 10.1021/jp103011k.
We have computed the methyl cation affinities in the gas phase of archetypal anionic and neutral bases across the periodic table using ZORA-relativistic density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. The main purpose of this work is to provide the methyl cation affinities (and corresponding entropies) at 298 K of all anionic (XH(n-1)(-)) and neutral bases (XH(n)) constituted by maingroup-element hydrides of groups 14-17 and the noble gases (i.e., group 18) along the periods 2-6. The cation affinity of the bases decreases from H(+) to CH(3)(+). To understand this trend, we have carried out quantitative bond energy decomposition analyses (EDA). Quantitative correlations are established between the MCA and PA values.
我们使用 ZORA-相对论密度泛函理论 (DFT) 在 BP86/QZ4P//BP86/TZ2P 水平上计算了整个元素周期表中典型阴离子和中性碱基在气相中的甲基阳离子亲和力。这项工作的主要目的是提供由第 14-17 族主族元素氢化物和稀有气体（即第 18 族）组成的所有阴离子 (XH(n-1)(-)) 和中性碱基 (XH(n)) 在 298 K 时的甲基阳离子亲和力（和相应的熵）。碱基的阳离子亲和力从 H(+) 降低到 CH(3)(+)。为了理解这种趋势，我们进行了定量键能分解分析 (EDA)。建立了 MCA 和 PA 值之间的定量相关性。
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