Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10558282 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 12 Pages |
Abstract
Ab initio calculations at the HF/6-311G** and B3LYP/6-311G** gave optimized geometries, infrared and Raman intensities and vibrational frequencies for the anti and gauche conformers. The conformational energy differences derived were 11.8 and 9.2Â kJÂ molâ1 from the HF and the B3LYP calculations, respectively.
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Authors
Gamil A. Guirgis, Anne Horn, Peter Klaeboe, Claus J. Nielsen,