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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Periodic Trends in the Binding of Metal Ions to Pyrimidine Studied by Threshold Collision-Induced Dissociation and Density Functional Theory
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Periodic Trends in the Binding of Metal Ions to Pyrimidine Studied by Threshold Collision-Induced Dissociation and Density Functional Theory

机译：阈碰撞诱导解离和密度泛函理论研究金属离子与嘧啶结合的周期性趋势

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Threshold collision-induced dissociation of M~+ (pyrimidine) with xenon is studied using guided ion beam tandem mass spectrometry. M~+ includes the following metal ions: Mg~+, Al~+, Sc~+, Ti~+, V~+, Cr~+, Mn~+, Fe~+, Co~+, Ni~+, Cu~+ and Zn~+. In all cases, the primary product corresponds to endothermic loss of the intact pyrimidine molecule, with minor production of MXe~+ formed by ligand exchange. Additional minor reaction pathways, the result of a M~+(Ar)_2 isobaric contaminant, are observed in systems (Fe~+, Co~+ and Ni~+). The cross-section thresholds are interpreted to yield 0 and 298 K bond dissociation energies for M~+-pyrimidine after accounting for the effects of multiplc ion-molecule collisions, internal energy of the reactant ions, and dissociation lifetimes. Density functional calculations at the B3LYP/6-31G~* level of theory are used to determine the structures of these complexes and provide molecular constants necessary for the thermodynamic analysis of the experimental data. Theoretical bond dissociation energies are determined from single point calculations at the B3LYP/6-311 + G (2d, 2p) level using the B3LYP/6-31G~* optimized geometries. Excellent agreement between theory and experiment is found for the Mg~+, Al~+, Sc~+, Mn~+, Fe~+(~6D), Co~+, Ni~+, and Zn~+, whereas the theoretical bond dissociation energies Ti~+, V~+, Cr~+, Fe~+(~4F), and Cu~+ lie outside of the experimental error bars. Trends in the binding energies of pyrimidine show behavior similar to that observed for ammonia and pyridine.
机译：阈值碰撞诱导下的M〜+（嘧啶）与氙的离解使用导向离子束串联质谱法进行了研究。 M〜+包含以下金属离子：Mg〜+，Al〜+，Sc〜+，Ti〜+，V〜+，Cr〜+，Mn〜+，Fe〜+，Co〜+，Ni〜+，Cu 〜+和Zn〜+。在所有情况下，主要产物对应于完整嘧啶分子的吸热损失，而配体交换形成的MXe〜+的产量却很少。在系统（Fe〜+，Co〜+和Ni〜+）中观察到了另外的次要反应途径，这是M〜+（Ar）_2同量异位污染物的结果。在考虑了多离子离子-分子碰撞，反应物离子的内能和离解寿命的影响后，将横截面阈值解释为产生M〜+-嘧啶的0和298 K键离解能。在B3LYP / 6-31G〜*理论水平上的密度泛函计算可用于确定这些配合物的结构，并提供对实验数据进行热力学分析所需的分子常数。理论键解离能由B3LYP / 6-31G〜*优化的几何结构在B3LYP / 6-311 + G（2d，2p）水平上的单点计算确定。 Mg〜+，Al〜+，Sc〜+，Mn〜+，Fe〜+（〜6D），Co〜+，Ni〜+和Zn〜+在理论和实验上都具有很好的一致性。键解离能Ti〜+，V〜+，Cr〜+，Fe〜+（〜4F）和Cu〜+不在实验误差线的范围内。嘧啶的结合能趋势显示出与氨和吡啶类似的行为。

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