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首页> 外文期刊>The Journal of Chemical Physics >Coordination structures of lithium-methylamine clusters from infrared spectroscopy and ab initio calculations
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Coordination structures of lithium-methylamine clusters from infrared spectroscopy and ab initio calculations

机译：红外光谱法和从头算的锂-甲基胺簇的配位结构

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摘要

Spectra of clusters formed between lithium atoms and methylamine molecules are reported for the first time. Mass-selective infrared spectra of Li(NH2CH3)_n have been recorded in both the N-H and G-H stretching fundamental regions. The infrared spectra are broadly in agreement with ab initio predictions, showing redshifted N-H stretching bands relative to free methylamine and a strong enhancement of the N-H stretching fundamentals relative to the C-H stretching fundamentals. The ab initio calculations suggest that, for n=3, the methylamine molecules bunch together on one side of the lithium atom to minimize repulsive interactions with the unpaired electron density. The addition of a fourth methylamine molecule results in closure of the inner solvation shelland, thus, Li(NH2CH3)5 is forced to adopt a two-shell coordination structure. This is consistent with neutron diffraction studies of concentrated lithium/methylamine solutions, which also suggest that the first solvation shell around the lithium atom can contain a maximum of four methylamine molecules.
机译：首次报道了在锂原子和甲胺分子之间形成的簇的光谱。 Li（NH2CH3）_n的质量选择性红外光谱已记录在N-H和G-H拉伸基本区域中。红外光谱与从头算起的预测大体上一致，显示出相对于游离甲胺而言红移的N-H伸展带和相对于C-H伸展基础的N-H伸展基础的强烈增强。从头算计算表明，对于n = 3，甲胺分子在锂原子的一侧聚集在一起，以最小化与不成对电子密度的排斥相互作用。第四甲胺分子的添加导致内部溶剂化壳的闭合，因此，Li（NH 2 CH 3）5被迫采用双壳配位结构。这与浓缩锂/甲胺溶液的中子衍射研究一致，该研究还表明，锂原子周围的第一个溶剂化壳最多可包含四个甲胺分子。

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