Vapor-phase infrared and Raman spectra and ab-initio calculations of the axial and equatorial forms of cyclohexane-d(1) and d(11) Academic Article

abstract

• 2016 Elsevier Inc. The vapor-phase infrared and Raman spectra of cyclohexane-d11 in the CH stretching region show two bands at 2891 and 2921cm1 corresponding to the axial and equatorial CH stretching modes respectively. Similarly, cyclohexane-d1 has two CD stretching modes at 2145 and 2164cm1 (Mtrai and Gal, 1984) corresponding to the two forms. Force constants were calculated for these vibrations and these confirm the theoretical calculations, which show the equatorial bonds to be shorter and stronger. The force constant for the equatorial CH stretching is 2% higher than for the axial.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR SPECTROSCOPY

author list (cited authors)

• Chun, H. J., Ocola, E. J., & Laane, J.

citation count

• 0

complete list of authors

• Chun, Hye Jin||Ocola, Esther J||Laane, Jaan

publication date

• November 2016

publisher

• Elsevier  Publisher

published in

• Journal of Molecular Spectroscopy  Journal

keywords

• Ab Initio
• C-h Stretching
• Conformations
• Cyclohexane
• DFT
• Vibrations

Digital Object Identifier (DOI)

• 10.1016/j.jms.2016.09.011

start page

• 43

end page

• 45

volume

• 329

URL

• http://dx.doi.org/10.1016/j.jms.2016.09.011