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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Formation of Phenolate Anion-Counterion Complexes Can Explain the Vibrational Properties of the Phenolate Anion in Solution
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Formation of Phenolate Anion-Counterion Complexes Can Explain the Vibrational Properties of the Phenolate Anion in Solution

机译：酚盐阴离子-抗衡配合物的形成可以说明溶液中酚盐阴离子的振动特性

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摘要

Structures of enolate-counterion complexes and structures and vibrational spectra of phenolate anion-counterion complexes have been calculated by means of MP2 and density functional methods. Compared to corresponding monomeric complexes, higher complexes reveal longer C-O bond lengths which causes a downshift of the C-O stretching mode. In the case of phenolate we find C-O stretching frequencies and isotope shifts upon ~(18)O and d_2 labeling which are in good agreement with recent IR data of phenolate generated in solution. The C-O stretching frequency, for example, is predicted to be around 1270 cm~(-1) compared to an experimental value of 1273 cm~(-1) and the ~(18)O shift of this mode is calculated to be 18 cm~(-1) compared to an experimental shift of 17 cm~(-1). For a free phenolate anion, our calculations predict a C-O stretching frequency of approx 1350 cm~(-1). The vibrational spectrum of phenolate anions in solution can thus be explained in terms of higher phenolate anion-counterion complexes in agreement with recent NMR experiments of Jackman and Smith (Jackman, L. M.; Smith, B. D. J. Am. Chem. Soc. 1988, 110, 3829).
机译：通过MP2和密度泛函方法计算了烯醇盐-抗衡配合物的结构以及酚盐阴离子-抗衡配合物的结构和振动光谱。与相应的单体配合物相比，更高的配合物显示出更长的C-O键长度，这导致C-O拉伸模式的下移。在酚盐的情况下，我们发现〜（18）O和d_2标记的C-O拉伸频率和同位素位移与溶液中生成的酚盐的最新IR数据高度吻合。例如，与实验值1273 cm〜（-1）相比，CO拉伸频率预计约为1270 cm〜（-1），此模式的〜（18）O位移经计算为18 cm 〜（-1）相比实验位移为17 cm〜（-1）。对于游离酚酸根阴离子，我们的计算预测C-O的拉伸频率约为1350 cm〜（-1）。因此，溶液中酚盐阴离子的振动光谱可以用更高的酚盐阴离子-抗衡配合物来解释，这与杰克曼和史密斯（Jackman，Smith，LM; Smith，BDJ Am。Chem。Soc。1988，110，3829 ）。

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