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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparative matrix isolation infrared spectroscopy study of 1,3- and 1,4-diene monoterpenes (α-phellandrene and γ-terpinene)
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Comparative matrix isolation infrared spectroscopy study of 1,3- and 1,4-diene monoterpenes (α-phellandrene and γ-terpinene)

机译：1,3-和1,4-二烯单萜（α-水芹烯和γ-萜品烯）的比较基质隔离红外光谱研究

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摘要

In the present work, γ-terpinene (a 1,4-diene derivative) and α-phellandrene (1,3-diene derivative) were isolated in cryogenic argon matrices and their structures, vibrational spectra, and photochemistries were characterized with the aid of FTIR spectroscopy and quantum chemical calculations performed at the DFT/B3LYP/6-311++G(d,p) level of approximation. The molecules bear one conformationally relevant internal rotation axis, corresponding to the rotation of the isopropyl group. The calculations provide evidence of three minima on the potential energy surfaces of the studied molecules, where the isopropyl group assumes the trans, gauche+, and gauche conformations (T, G+, G-). The signatures of all these conformers were identified in the experimental matrix infrared spectra, with the T forms dominating, in agreement with the theoretical predicted abundances in gas phase at room temperature. In situ UV (λ > 200 nm) irradiation of matrix-isolated α-phellandrene led to its isomerization into an open-ring species. The photoproduct was found to exhibit the ZE configuration of its backbone, which to be formed from the reactant molecule does not require extensive structural rearrangements of both the reagent and matrix. γ-Terpinene was photostable when subjected to irradiation under the same experimental conditions. In addition, the liquid compounds at room temperature were also investigated by FTIR-ATR and FT-Raman spectroscopies.
机译：在目前的工作中，在低温氩气基质中分离出了γ-萜品烯（1,4-二烯衍生物）和α-芹烯（1,3-二烯衍生物），并借助以下方法对它们的结构，振动光谱和光化学进行了表征。 FTIR光谱和量子化学计算以DFT / B3LYP / 6-311 ++ G（d，p）近似水平进行。分子带有一个构象相关的内部旋转轴，对应于异丙基的旋转。该计算提供了所研究分子的势能表面上三个极小值的证据，其中异丙基呈反式，gauche +和gauche构型（T，G +，G-）。所有这些构象异构体的特征均在实验矩阵红外光谱中确定，其中T形式占主导地位，与室温下气相中理论预测的丰度相符。基质分离的α-水芹烯的原位UV（λ> 200 nm）照射导致其异构化为开环物质。发现光产物显示出其主链的ZE构型，其由反应物分子形成不需要任何试剂和基质的广泛结构重排。当在相同的实验条件下进行辐照时，γ-松油烯是光稳定的。此外，还通过FTIR-ATR和FT-Raman光谱学研究了室温下的液体化合物。

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