氢氟醚CF3OCH3、CF3OCF2H和CF3OCF2CF2H及相应烷烃CF3CH3、CF3CF2H和CF3CF2CF2H的红外光谱和振动模式2010-03-11 2010-05-19 2010-08-06

The Open Physical Chemistry Journal Pub Date : 2010-08-19 DOI:10.2174/1874067701004010017

J. Stevens, Lindsey D. Macomber, L. W. Davis

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引用次数: 10

摘要

采用6-311G(2d,2p)基集的B3LYP方法计算了CF3OCH3、CF3OCF2H和CF3OCF2CF2H及其对应烷烃CF3CH3、CF3CF2H和CF3CF2CF2H的结构和红外光谱。计算的红外光谱与现有实验数据一致，并提供了额外的置信度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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IR Spectra and Vibrational Modes of the Hydrofluoroethers CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and Corresponding Alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H~!2010-03-11~!2010-05-19~!2010-08-06~!

The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.

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The Open Physical Chemistry Journal

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