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The vibrational spectra of the monohalogenated cyclopropanes: ab initio calculations and an experimental study of fluorocyclopropane

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Citation

Kaupert, C., Heydtmann, H., & Thiel, W. (1991). The vibrational spectra of the monohalogenated cyclopropanes: ab initio calculations and an experimental study of fluorocyclopropane. Chemical Physics, 156(1), 85-93. doi:10.1016/0301-0104(91)87040-3.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-DB29-2
Abstract
A gas phase infrared spectrum of monofluorocyclopropane was recorded for the first time in the region 3300–700 cm−1. Ab initio self-consistent-field calculations at the 6–31 G* level are reported for the substituted cyclopropanes c-C3H5X, X = F, Cl, Br, I. The calculated geometries, rotational constants and vibrational frequencies are compared with the available experimental data. Good agreement is found in the case of the molecules previously investigated, especially for c-C3H5Br and c-C3H5Cl. In the case of c-C3H5I some frequencies are reassigned. For c-C3H5F a normal coordinate analysis is performed and missing frequencies are predicted.