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首页> 外文期刊>The Journal of Chemical Physics >IR spectra of protonated benzaldehyde clusters, C_7 H _7O~+-L_n (L=Ar, N_2; N≤2): Ion-ligand binding motifs of the cis and trans oxonium isomers
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IR spectra of protonated benzaldehyde clusters, C_7 H _7O~+-L_n (L=Ar, N_2; N≤2): Ion-ligand binding motifs of the cis and trans oxonium isomers

机译：质子化苯甲醛簇C_7 H _7O〜+ -L_n（L = Ar，N_2;N≤2）的红外光谱：顺式和反式氧鎓异构体的离子配体结合基序

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摘要

Infrared photodissociation (IRPD) spectra of mass-selected protonated benzaldehyde (C_7 H_7 O~+, BZH~+) and its weakly bound clusters with Ar and N_2 produced in an electron impact source are recorded in the C-H and O-H stretch ranges. The experimental results are supported by ab initio and density functional calculations. Analysis of the IRPD spectrum of the BZH~+ monomer is consistent with the presence of the cis and trans isomers of the oxonium ions, which is confirmed by the cluster spectra. No signature of the less stable carbenium ions is detected. Frequency shifts in the IRPD spectra of dimers and trimers provide information about the preferred intermolecular ligand binding site (π -bonding versus H-bonding) and the corresponding interaction strength. H-bonding to the OH group of the oxonium ions of BZH~+ is found to be favored over π -bonding to the aromatic ring for both Ar and N_2. There are significant differences in the microsolvation structure and energetics of the cis and trans oxonium isomers of BZH~+ due to the rather different acidities of their OH groups and isomer-dependent effects arising from steric hindrance. The large positive partial charge of the protonated formyl group implies that the cluster growth of the larger clusters continues by further solvation of the protonated substituent rather than the aromatic ring.
机译：在C-H和O-H拉伸范围内记录了质量选择的质子化苯甲醛（C_7 H_7 O〜+，BZH〜+）及其与Ar和N_2弱结合的团簇的红外光解离光谱。从头算和密度泛函计算支持了实验结果。对BZH〜+单体的IRPD光谱的分析与氧鎓离子的顺式和反式异构体的存在是一致的，这已由簇光谱证实。没有检测到不稳定的碳正离子的特征。二聚体和三聚体的IRPD光谱中的频移提供了关于优选的分子间配体结合位点（π键对H键）和相应的相互作用强度的信息。对于Ar和N_2，发现与BZH〜+的氧离子的OH基的H键结合优于与芳环的π键结合。 BZH〜+的顺式和反式氧鎓异构体的微溶剂化结构和能级存在显着差异，这是由于它们的OH基团的酸度差异很大以及空间位阻引起的异构体依赖性效应。质子化甲酰基的大的正部分电荷表示较大簇的簇生长通过进一步使质子化取代基而不是芳环溶剂化而继续。

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