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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dipole Effects on Cation-π Interactions : Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations to N-methylaniline and N,N-dimethylaniline
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Dipole Effects on Cation-π Interactions : Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations to N-methylaniline and N,N-dimethylaniline

机译：偶极效应对阳离子-π相互作用的影响：碱金属阳离子与N-甲基苯胺和N，N-二甲基苯胺络合物的绝对键解离能

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摘要

Threshold collision-induced dissociation of M~+(nMA)_x with Xe is studied using guided ion beam mass spectrometry, where nMA = N-methylaniline and N,N-dimethylaniline and x — 1 and 2. M~+ includes the following alkali metal cations: Li~+, Na~+, K~+, Rb~+, and Cs~+. In all cases, the primary dissociation pathway corresponds to the endothermic loss of an intact nMA ligand. The primary cross section thresholds are interpreted to yield 0 and 298 K bond dissociation energies (BDEs) for (nMA)_(x-1)M~+—(nMA) after accounting for the effects of multiple ion—neutral collisions, the internal and kinetic energy distributions of the reactants, and the dissociation lifetimes. Density functional theory calculations at the B3LYP/6-31G~* level of theory are used to determine the structures of these complexes, which are also used in single-point calculations at the MP2(full)/6-311+G(2d,2p) level to determine theoretical BDEs. The results of these studies are compared to previous studies of the analogous M~+(aniline)_x complexes to examine the effects of methylation of the amino group on the binding interactions. Comparisons are also made to a wide variety of cation—π complexes previously studied to elucidate the contributions that ion—dipole, ion—induced-dipole, and ion—quadrapole interactions make to the overall binding.
机译：用引导离子束质谱法研究了阈值碰撞诱导的M〜+（nMA）_x与Xe的离解，其中nMA = N-甲基苯胺和N，N-二甲基苯胺，x_1和2。M〜+包含以下碱金属阳离子：Li〜+，Na〜+，K〜+，Rb〜+和Cs〜+。在所有情况下，主要的解离途径对应于完整nMA配体的吸热损失。考虑到多次离子-中性碰撞的影响，内部横截面阈值被解释为产生（nMA）_（x-1）M〜+-（nMA）的0和298 K键解离能（BDE）和反应物的动能分布以及离解寿命。在B3LYP / 6-31G〜*理论水平上的密度泛函理论计算可用来确定这些配合物的结构，也可用于MP2（full）/ 6-311 + G（2d， 2p）级以确定理论BDE。将这些研究的结果与以前的类似的M〜+（苯胺）_x复合物的研究结果进行比较，以检查氨基甲基化对结合相互作用的影响。还对以前研究过的各种阳离子-π络合物进行了比较，以阐明离子-偶极，离子-诱导偶极和离子-四极相互作用对整体结合的贡献。

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