Evidence for a non-planar conformer and conformational isomerization of o-fluoroanisole in a low-temperature Ar matrix
Evidence for a non-planar conformer and conformational isomerization of o-fluoroanisole in a low-temperature Ar matrix
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DOI：
10.1016/j.cplett.2005.04.086
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发表时间：
2005-06-20
影响因子：
2.8
通讯作者：
Shibuya, K
中科院分区：
文献类型：
--
作者：
Isozaki, T;Sakeda, K;Shibuya, K
邻氟苯甲醚的 FT-IR 光谱是在低温 Ar 基质中在有和没有紫外线照射的情况下测量的。观察到的条带。借助 B3LYP/cc-pVTZ 水平的量子化学计算，将未经辐照的样品分配给反式构象异构体。通过将照射后的红外光谱与计算的光谱进行比较，确定了非平面构象异构体的形成。在 16 K 的黑暗条件下，非平面构象异构体通过单分子过程逐渐衰减，而反式构象异构体则增加。估计了逆反应速率，并讨论了反式和非平面构象异构体之间的反应动力学。 (c) 2005 Elsevier B.V. 保留所有权利。
FT-IR spectra of o-fluoroanisole were measured in a low-temperature Ar matrix with and without UV irradiation. The observed bands. without irradiation, were assigned to the trans conformer with the aid of the quantum chemical calculations at the B3LYP/cc-pVTZ level. By comparing the IR spectrum, after irradiation, with the calculated spectra, the formation of a non-planar conformer was established. The non-planar conformer gradually decayed by a unimolecular process under dark conditions at 16 K, while the trans conformer increased. The back-reaction rate was estimated, and the reaction dynamics between the trans and non-planar conformers was discussed. (c) 2005 Elsevier B.V. All rights reserved.