Abstract
The asymmetric torsional potential function, conformational energy difference, vibrational frequencies, and structural parameters of Cyclopropane-carboxaldehyde have been obtained from ab initio calculations at the 3–21G and/or 6-31G* baiss set levels. These results have allowed for a reinterpretation or clarification of some of the corresponding results obtained from experiment. The conformations that have the oxygen atom oriented cis and trans to the three-membered ring are observed and calculated to be the most stable and high energy forms in the gaseous phase, respectively. From the ab initio calculations using the 6–31 G* basis set, the energy difference between the two conformers is 114 cm−1. For the liquid, the trans conformer is more stable and is the only rotamer present in the annealed solid. Based on a combination of results obtained from ab initio calculations, microwave spectroscopy, and the electron diffraction technique,r o structural parameters have been obtained for both conformations.
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Durig, J.R., Feng, F., Little, T.S. et al. Conformational stability, barriers to internal rotation, structural parameters, ab initio calculations, and vibrational assignment of cyclopropanecarboxaldehyde. Struct Chem 3, 417–428 (1992). https://doi.org/10.1007/BF00672016
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DOI: https://doi.org/10.1007/BF00672016