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A Model Calculation of Infrared Spectra in Cyclohexanol

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Nowina Konopka M., Wasiutyński T.
Acta Physica Polonica A
|
1999
|
vol. 96
|
issue 3-4
399-407
EN
A model calculation based on semiempirical methods for the cyclohexanol molecules is presented. Energetically preferred molecular conformations and possibility of different hydrogen bond networks in the crystal are discussed. The calculated and the experimental infrared spectra are compared. The results corroborate earlier suggestions that the rich polymorphism of cyclohexanol is due to the existence of both axial and equatorial isomers in solid phases and different architecture of hydrogen bonds network.
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