Is 2-cyclopropylpropene really gauche?

…, GB Marquez, GA Guirgis, CJ Wurrey, KV Kilway

Index: Durig, James R.; Zheng, Chao; Marzluf, Kathleen R.; Marquez, Gerardo B.; Guirgis, Gamil A.; Wurrey, Charles J.; Kilway, Kathleen V. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2005 , vol. 61, # 7 p. 1357 - 1373

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Abstract

Infrared spectra of gaseous and solid 2-cyclopropylpropene (2-CPP, c-C3H5C (CH3) CH2) have been recorded from 3500 to 40cm− 1, and Raman spectra (3200–150cm− 1) of the liquid as well as mid-infrared spectra of 2-CPP in liquid krypton solution (from− 105 to− 150° C) were also obtained. Ab initio calculations, with basis sets up to 6-311+ G (2df, 2pd), were carried out for this molecule, using the restricted Hartree–Fock (RHF) approach, with full ...

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