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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural Evolution of the [(CO_2)_n(H_2O)]~- Cluster Anions: Quantifying the Effect ofHydration on the Excess Charge Accommodation Motif
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Structural Evolution of the [(CO_2)_n(H_2O)]~- Cluster Anions: Quantifying the Effect ofHydration on the Excess Charge Accommodation Motif

机译：[（CO_2）_n（H_2O）]〜-簇状阴离子的结构演化：量化水合对过量电荷调节基序的影响

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摘要

The [(CO_2)_n(H_2O)]~-cluster anions are studied using infrared photodissociation (IPD) spectroscopy in the2800-3800cm~(-1)range. The observed IPD spectra display a drastic change in the vibrational band featuresat n = 4, indicating a sharp discontinuity in the structural evolution of the monohydrated cluster anions. Then = 2 and 3 spectra are composed of a series of sharp bands around 3600 cm~(-1), which are assignable to thestretching vibrations of H)2Obound to C)2O_4~- in a double ionic hydrogen-bonding (DIHB) configuration, aswas previously discussed (J. Chem. Phys. 2005, 122, 094303). In the n ≥4 spectrum, a pair of intense bandsadditionally appears at ≈ 3300 cm~(-1). With the aid of ab initio calculations at the MP2/6-31+G* level, the3300 cm~(-1)bands are assigned to the bending overtone and hydrogen-bonded OH vibration of H_2Oboundto CO_2~- via a single O-H… Olinkage. Thus, the structures of[(CO_2)_n(H_2O)]~-evolve with cluster size suchthat DIHB to C_2O_4~-is favored in the smaller clusterswithn =2 and 3 whereas CO_2~- preferentiallystabilized via the formation of a single ionic hydrogen-bonding (SIHB) configuration in the larger clusterswith n ≥4.
机译：利用（2800-3800cm〜（-1）范围内的红外光解离（IPD）光谱研究了[（CO_2）_n（H_2O）]〜-簇阴离子。观察到的IPD光谱在n = 4处显示出振动带特征的急剧变化，表明一水合簇阴离子的结构演化急剧不连续。然后= 2和3的光谱由一系列围绕3600 cm〜（-1）的尖锐带组成，这些尖峰带可归因于以双离子氢键（DIHB）构型结合到C）2O_4〜-的H）2O的拉伸振动。 ，如先前所讨论的（J.Chem.Phys.2005，122，094303）。在n≥4光谱中，在≈3300 cm〜（-1）处还出现了一对强带。借助从头算起在MP2 / 6-31 + G *级别，将3300 cm〜（-1）频段分配给H_2O的弯曲泛音和氢键的OH振动，通过一个OH…O键与CO_2〜-结合。因此，[（CO_2）_n（H_2O）]〜的结构随着簇的大小而演化，使得DIHB至C_2O_4〜在较小的簇中具有n = 2和3，而CO_2〜-则优先通过形成单个离子氢而稳定。 n≥4的较大群集中的键合（SIHB）配置。

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