Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, C_nH_(2n+2) O, n = 1 - 4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory

M. T. Rodgers; P. B. Armentrout

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Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, C_nH_(2n+2) O, n = 1 - 4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory

机译：钠离子与短链醇的绝对结合能，C_nH_（2n + 2）O，n = 1-4，由阈值碰撞诱导解离实验和从头算理论确定

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Collision-induced dissociation of Na~+(ROH) with xenon is studied using guided ion beam mass spectrometry. ROH includes the following eight short chain alcohols: methanol, ethanol, 1-propanol, 2-propanol, n-butyl alcohol, isobutyl alcohol, sec-butyl alcohol, and tert-butyl alcohol. In all cases, the primary product formed corresponds to endothermic loss of the neutral alcohol. The only other products that are observed in these reactions are the result of ligand exchange processes to form NaXe~+. The cross section thresholds are interpreted to yield 0 and 298 K bond energies for Na~+ -ROH after accounting for the effects of multiple ion-molecule collisions, internal energy of the reactant ions, and dissociation lifetimes. Ab initio calculations at several levels of theory compare favorably to the experimentally determined bond energies. Trends in the Na~+ binding energies are also compared to experimental values for the analogous Li~+ systems.

机译：碰撞离子诱导的Na〜+（ROH）与氙的碰撞离解研究采用了导向离子束质谱技术。 ROH包括以下八种短链醇：甲醇，乙醇，1-丙醇，2-丙醇，正丁醇，异丁醇，仲丁醇和叔丁醇。在所有情况下，形成的主要产物对应于中性醇的吸热损失。在这些反应中观察到的唯一其他产物是配体交换过程形成NaXe〜+的结果。在考虑了多个离子-分子碰撞，反应离子的内能和离解寿命的影响后，将横截面阈值解释为对于Na〜+ -ROH产生0和298 K的键能。从理论上讲，从头算计算与实验确定的键能相比具有优势。还将Na +结合能的趋势与类似Li +体系的实验值进行了比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第25期|共9页
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M. T. Rodgers; P. B. Armentrout;
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中图分类物理化学（理论化学）、化学物理学;
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1. Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, C_nH_(2n+2) O, n = 1 - 4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory [J] . M. T. Rodgers, P. B. Armentrout The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第25期

机译：钠离子与短链醇的绝对结合能，C_nH_（2n + 2）O，n = 1-4，由阈值碰撞诱导解离实验和从头算理论确定
2. Relative and absolute bond dissociation energies of sodium cation-alcohol complexes determined using competitive collision-induced dissociation experiments [J] . Amicangelo J.C., Armentrout P.B. International journal of mass spectrometry . 2011,第1a3期

机译：使用竞争碰撞诱导解离实验确定钠阳离子-醇配合物的相对键和绝对键解离能
3. Absolute alkali metal ion binding affinities of several azines determined by threshold collision-induced dissociation and ab initio theory [J] . R. Amunugama, M. T. Rodgers International journal of mass spectrometry . 2000,第0期

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5. Experimental and theoretical studies of binding interactions in divalent transition metal cation-N-donor ligand complexes: Structures, sequential bond dissociation energies, mechanisms and energetics of collision-induced dissociation. [D] . Nose, Holliness. 2014

机译：二价过渡金属阳离子-N-供体配体配合物中结合相互作用的实验和理论研究：结构，顺序键解离能，碰撞诱导解离的机理和能量。
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Absolute Binding Energies of Sodium Ions to Short Chain Alcohols, C_nH_(2n+2) O, n = 1 - 4, Determined by Threshold Collision-Induced Dissociation Experiments and Ab Initio Theory

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