Sodium microsolvation in Ethanol: Common features of Na(HO-R)_n (R = H, CH_3, C_2H_5) Clusters

Forck R.M.; Dauster I.; Buck U.; Zeuch T.

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Sodium microsolvation in Ethanol: Common features of Na(HO-R)_n (R = H, CH_3, C_2H_5) Clusters

机译：乙醇中的钠微溶剂化：Na（HO-R）_n（R = H，CH_3，C_2H_5）团簇的共同特征

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Ethanol clusters are generated in a continuous He seeded supersonic expansion and doped with sodium atoms in a pick-up cell. By this method clusters of the type Na(C_2H_5OH)_n are formed and characterized by determining size selectively their ionization potentials (IPs) for n = 2-40 in photoionization experiments. A continuous decrease to 3.1 eV is found from n = 2 to 6 and a constant value of 3.07±0.06 eV for n= 10-40. This IP evolution is similar to the sodium-water and the sodium-methanol system. Quantum chemical calculations (B3LYP and MP2) of the IPs indicate adiabatic contributions to the photoionization process for the cluster sizes n = 4 and 5, which is similar to the sodium-methanol case. The results of the extrapolated IPs and the vertical binding energies (VEBs) of cluster anions are compared with the recently reported VEBs of solvated electrons in liquid water, methanol, and ethanol solutions in the range of 3.1-3.4 eV. The new results imply that the extrapolated VBEs of solvated electrons in anionic clusters match the VBE in liquid water, while they are about 0.5 eV too low for methanol. The influence of the presence of counterions on these findings is discussed.

机译：在连续的He种子超音速膨胀中产生乙醇簇，并在拾取单元中掺入钠原子。通过这种方法，形成了Na（C_2H_5OH）_n类型的簇，并通过在光电离实验中有选择地确定n = 2-40的电离势（IPs）的大小来表征。发现从n = 2到6连续降低到3.1 eV，并且对于n = 10-40，恒定值为3.07±0.06 eV。这种IP演变类似于钠水和钠甲醇系统。 IP的量子化学计算（B3LYP和MP2）表明，对于簇尺寸n = 4和5，绝热对光电离过程的贡献很大，这与钠-甲醇情况相似。将簇状阴离子的外推IP和垂直结合能（VEB）的结果与液体水，甲醇和乙醇溶液中溶剂化电子的最近报道的VEB进行比较，范围为3.1-3.4 eV。新的结果表明，阴离子簇中溶剂化电子的外推VBE与液态水中的VBE相匹配，而对于甲醇而言，它们的VBE太低了0.5 eV。讨论了抗衡离子的存在对这些发现的影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第23期|共9页
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Forck R.M.; Dauster I.; Buck U.; Zeuch T.;
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1. Sodium microsolvation in Ethanol: Common features of Na(HO-R)_n (R = H, CH_3, C_2H_5) Clusters [J] . Forck R.M., Dauster I., Buck U., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第23期

机译：乙醇中的钠微溶剂化：Na（HO-R）_n（R = H，CH_3，C_2H_5）团簇的共同特征
2. Experimental and theoretical study of the microsolvation of sodium atoms in methanol clusters: differences and similarities to sodium-water and sodium-ammonia [J] . Dauster I, Suhm MA, Buckb U, Physical chemistry chemical physics: PCCP . 2008,第1期

机译：甲醇团簇中钠原子微溶剂化的实验和理论研究：与钠水和钠氨的异同
3. A gaussian-2and gaussian-3 study of alkoxide anion decompositions. 2. alkane eliminations of (CH_3)_2(C_2H_5)CO~-and (i-Pr)(C_2H_5)_2CO~- [J] . Justin Kai-Chi Lau, Wai-Kee Li, S.-W.Chiu The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第48期

机译：高斯2和高斯3对醇盐阴离子分解的研究。 2.（CH_3）_2（C_2H_5）CO〜-和（i-Pr）（C_2H_5）_2CO〜-的烷烃消除
4. Diquaternary (CH_3)_2(C_2H_5)N~+(CH_2)_nN~+(C_2H_5)(CH_3)_2 and (C_2H_5)_2-(CH_3)N~+(CH_2)_nN~+(CH_3)(C_2H_5)_2 ions with n=4-6 as structure-directing agents in zeolite synthesis [C] . B.Han, C.-H.Shin, I.-S.Nam, the International Zeolite Symposium . 2005

机译：分中性（CH_3）_2（C_2H_5）N〜+（CH_2）_NN〜+（C_2H_5）（CH_3）_2和（C_2H_5）_2-（CH_3）N〜+（CH_2）_NN〜+（CH_3）（C_2H_5）_2离子n = 4-6作为沸石合成中的结构引导剂
5. A theoretical investigation of the microsolvation of multivalent ions in clusters. [D] . Hughes, Sean. 2006

机译：簇中多价离子微溶剂化的理论研究。
6. Biclustering reveals breast cancer tumour subgroups with common clinical features and improves prediction of disease recurrence [O] . Yi Kan Wang, Cristin G Print, Edmund J Crampin 2013

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7. The Raman, IR, and NMR Spectra and the Structures of R-Se-H, R-Se-R and R-Se-Se-R (R=CH_3 , C_2H_5) [O] . 浜田圭之助, 森下浩史 1977

机译：拉曼，红外和核磁共振谱以及R-se-H，R-se-R和R-se-se-R（R = CH_3，C_2H_5）的结构
8. Actions of Ethanol on Voltage-Sensitive Sodium Channels: Effects of Acute and Chronic Ethanol Treatment [R] . Mullin, M. J., Hunt, W. A., Dalton, T. K., 1987

机译：乙醇对电压敏感钠通道的作用：急性和慢性乙醇处理的影响

Sodium microsolvation in Ethanol: Common features of Na(HO-R)_n (R = H, CH_3, C_2H_5) Clusters

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