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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Analysis and Ring-Puckering Inversion Barrier of Perfluorocyclopentene
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Vibrational Analysis and Ring-Puckering Inversion Barrier of Perfluorocyclopentene

机译：全氟环戊烯的振动分析和环折皱转化阻隔

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摘要

Perfluorocyclopentene, like cyclopentene, is expected to have a nonplanar structure with a low barrier to inversion. However, in contrast to cyclopentene, no cluster of bands that could be assigned to the ringpuckering vibration has been reported in the infrared and Raman spectra. To address this problem, ab initio molecular orbital calculations have been carried out to determine the structure and harmonic vibrational frequencies of the puckered molecule (C_s), and the molecule constrained to planarity (C_(2v)). The molecule is nonplanar at all levels of theory, with a dihedral angle of 24 deg. The calculated barrier to inversion (320 +- 50 cm~(-1)), and puckering frequency (42 cm~(-1)), have been used in a one-dimensional, quadratic, and quartic potential function to calculate the puckering spectrum. The predicted spectrum is characterized mainly by a number of close-lying transitions extending over the range 40 to 56 cm~(-1). In light of the calculations, some assignments in the vibrational spectra have been revised.
机译：像环戊烯一样，全氟环戊烯预计将具有非平面结构，且对转化的障碍较低。然而，与环戊烯相反，在红外光谱和拉曼光谱中没有报道可归因于环褶皱振动的能带簇。为了解决这个问题，已经进行了从头算的分子轨道计算，以确定褶皱分子（C_s）以及受平面限制的分子（C_（2v））的结构和谐波振动频率。该分子在所有理论水平上都是非平面的，二面角为24度。计算出的反演势垒（320 +-50 cm〜（-1））和褶皱频率（42 cm〜（-1））已用于一维，二次和四次势函数中，以计算褶皱光谱。预测光谱的主要特征是在40至56 cm〜（-1）范围内有许多近距离跃迁。根据计算结果，对振动谱中的某些分配进行了修改。

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