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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydration Energies of Iron Hydroxide Cation: A Guided Ion Beam and Theoretical Investigation
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Hydration Energies of Iron Hydroxide Cation: A Guided Ion Beam and Theoretical Investigation

机译：铁氢氧化铁阳离子的水合能量：引导离子梁和理论研究

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摘要

We present experimental collision-induced dissociation (CID) cross sections as a function of kinetic energy for FeOH+(H2O)(n), where n = 1-4, with xenon (Xe) obtained using a guided ion beam tandem mass spectrometer. Complexes with n = 2-4 are observed to undergo water loss, followed by sequential water loss at higher collision energies. In addition, we find that loss of the neutral hydroxide group is competitive with the primary water loss for n = 1. Bond dissociation energies (BDEs) at 0 K are derived through modeling of the experimental cross sections after accounting for multiple collisions, kinetic shifts, and reactant internal and kinetic energy distributions. Quantum chemical calculations include geometry optimizations performed at the B3LYP/6-311+G(d,p) level of theory and then used for single point calculations at B3LYP, B3P86, MP2, and CCSD(T) levels with a 6-311+G(2d,2p) basis set. Additional geometry optimizations at the cam-B3LYP/def2-TZVP were also performed as well as empirical dispersion corrections at all levels. The various structures for the FeOH+(H2O)(n) complexes and their relative energies are discussed in detail. We also derive experimental BDEs for the OH loss from FeOH+(H2O)(n) with n = 2-4, using the experimental BDE of n = 1 in combination with literature data for water loss from Fe(H2O) species. Measurements of BDEs for hydroxide and water loss from FeOH+(H2O)(n) (n = 1-4) are the first such experimental measurements. Theoretically calculated BDEs are in reasonable agreement for water loss from both FeOH+(H2O) and Fe(H2O), complexes and for D-0(Fe+-OH) but are too low for the loss of OH from the larger hydrated complexes.
机译：我们将实验碰撞诱导的解离（CID）横截面作为用于FeOH +（H 2 O）（n）的动能的函数，其中n = 1-4，使用引导离子束串联质谱仪获得的氙（Xe）。观察到N = 2-4的复合物以进行水损失，然后在更高的碰撞能量下进行序列水损失。此外，我们发现中性氢氧化物组的丧失与N = 1.伯爵的初级水损失是竞争力的，通过在考虑多次碰撞后的实验横截面，动力学变化之后达到0 k的债券解离能量（BDE）和反应物内部和动能分布。量子化学计算包括在B3LYP / 6-311 + G（D，P）理论水平下进行的几何优化，然后用于B3LYP，B3P86，MP2和CCSD（T）水平的单点计算，具有6-311 + G（2D，2P）基础集。还执行了CAM-B3LYP / DEF2-TZVP处的额外几何优化以及各级的经验色散校正。详细讨论了FeOH +（H2O）（N）复合物的各种结构及其相对能量。我们还使用N = 2-4的FeOH +（H 2 O）（n）的抗OH损失的实验BDE，使用N = 1的实验BDE与来自Fe（H2O）物种的水分损失的文献数据组合。来自FeOH +（H2O）（N）（N = 1-4）的氢氧化物和水损失的BDES的测量是第一个这样的实验测量。理论上计算的BDE是从FeOH +（H 2 O）和Fe（H 2 O），复合物和D-0（Fe + -OH）的水分损失的合理协议，但对于从较大的水合络合物中损失OH的损失太低。

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