Conformational studies of cyanomethylcyclopropane from temperature-dependent FT-IR spectra of xenon solutions and ab initio calculations

CJ Wurrey, S Shen, X Zhu, H Zhen, JR Durig

Index: Wurrey; Shen; Zhu; Zhen; Durig Journal of Molecular Structure, 1998 , vol. 449, # 2-3 p. 203 - 217

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Citation Number: 24

Abstract

Variable temperature (− 55 to− 100° C) studies of the infrared spectra (3500 to 400cm− 1) of cyanomethylcyclopropane, c-C3H5CH2CN, dissolved in liquid xenon have been carried out. Utilizing the conformer bands 791cm− 1 (gauche), 802cm− 1 (cis), 823cm− 1 (gauche), and 849cm− 1 (cis), an enthalpy difference of 54±4cm− 1 (0.65±0.05 kJmol− 1) was obtained with the more stable gauche form conformer. The gauche conformer also remains in the ...

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