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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures of M+(CH4)(n) (M = Ti, V) Based on Vibrational Spectroscopy and Density Functional Theory
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Structures of M+(CH4)(n) (M = Ti, V) Based on Vibrational Spectroscopy and Density Functional Theory

机译：基于振动光谱和密度泛函理论的M +（CH4）（n）（n）（n）（m = ti，v）的结构

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Photofragment spectroscopy is used to measure the vibrational spectra of M+(CH4)(Ar) and M+(CH4)(n) (M = Ti, V; n = 1-4) in the C-H stretching region (2550-3100 cm(-1)). Spectra were measured by monitoring the loss of Ar from M+(CH4)(Ar) and loss of CH4 from the larger clusters. The experimental spectra are then compared to simulations done at the B3LYP/6-311++G(3df,3pd) level of theory to identify the structures of the ions. The spectra all have a peak near 2800 cm(-1) due to the symmetric C-H stretch of the hydrogens adjacent to the metal. Some complexes also have a smaller peak due to the corresponding antisymmetric stretch. Most complexes also have a peak near 3000 cm(-1) due to the C-H stretch of hydrogens pointing away from the metal. The symmetric proximate C-H stretches of M+(CH4)(Ar) to M+(CH4)(4) are red-shifted from the symmetric stretch in bare CH4 by 149, 152, 128, and 107 cm(-1) for the titanium complexes and 164, 175, 158, and 146 cm(-1), respectively, for the vanadium complexes. In M+(CH4)(Ar) (M = Ti, V), the heavy atoms are collinear. Ti+(CH4)(Ar) has eta(3) methane hydrogen coordination (
机译：光碎片光谱用于测量C-H伸缩区（2550-3100 cm（-1））中M+（CH4）（Ar）和M+（CH4）（n）（M=Ti，V；n=1-4）的振动光谱。通过监测M+（CH4）（Ar）中Ar的损失和较大团簇中CH4的损失来测量光谱。然后将实验光谱与在B3LYP/6-311++G（3df，3pd）理论水平上进行的模拟进行比较，以确定离子的结构。由于邻近金属的氢原子的对称C-H伸缩，光谱都在2800厘米（-1）附近有一个峰值。由于相应的反对称拉伸，一些配合物的峰也较小。由于氢分子的C-H拉伸指向远离金属的方向，大多数配合物在3000厘米（-1）附近也有一个峰值。对于钛配合物，M+（CH4）（Ar）到M+（CH4）（4）的对称近似C-H拉伸与裸CH4中的对称拉伸分别红移149、152、128和107 cm（-1），对于钒配合物，分别红移164、175、158和146 cm（-1）。在M+（CH4）（Ar）（M=Ti，V）中，重原子是共线的。Ti+（CH4）（Ar）具有eta（3）甲烷氢配位（

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