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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Aggregation of acetic and propionic acid in argon matrices - A matrix isolation and computational study
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Aggregation of acetic and propionic acid in argon matrices - A matrix isolation and computational study

机译:乙酸和丙酸在氩气基质中的聚集-基质分离和计算研究

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摘要

Monomeric acetic acid M-A and propionic acid M-P were isolated in argon matrices at 10 K by using a pulse deposition technique. The dimerization of the monomers was induced by warming the matrices from 10 to 40 K. Under these conditions the diffusion of small trapped molecules is rapid and the dimerization could be monitored directly by IR spectroscopy. Both carboxylic acids form the symmetrical dimers B with two strong C=O... HO hydrogen bridges as the thermodynamically most stable dimers. With acetic acid a less stable dimer A(A) could be obtained if high concentrations of acetic acid in argon were used during the deposition of the matrix. On annealing this dimer rearranges to the more stable B-A. In contrast, propionic acid does not form a corresponding less stable dimer under any experimental condition. These observations are rationalized on the basis of DFT and ab initio calculations. (c) 2005 Elsevier B.V. All rights reserved.
机译:使用脉冲沉积技术在10 K的氩气基质中分离出单体乙酸M-A和丙酸M-P。通过将基质从10 K加热到40 K来诱导单体的二聚化。在这些条件下,捕获的小分子的扩散很快,并且可以通过IR光谱法直接监测二聚化。两种羧酸形成具有两个强C = O ... HO氢桥的对称二聚体B,这是热力学上最稳定的二聚体。如果使用乙酸在氩气中沉积高浓度的氩气中的乙酸,则可获得不太稳定的二聚体A(A)。退火时,该二聚体重新排列为更稳定的B-A。相反,丙酸在任何实验条件下都不会形成相应的稳定性较差的二聚体。这些观察是在DFT和从头算的基础上合理化的。 (c)2005 Elsevier B.V.保留所有权利。

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