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Conformational stability, barriers to internal rotation, structural parameters, ab initio calculations, and vibrational assignment of cyclopropanecarboxaldehyde
| Content Provider | Semantic Scholar |
|---|---|
| Author | Durig, J. C. Feng, Fusheng Little, T. S. Wang, A. |
| Copyright Year | 1992 |
| 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,ro structural parameters have been obtained for both conformations. |
| Starting Page | 417 |
| Ending Page | 428 |
| Page Count | 12 |
| File Format | PDF HTM / HTML |
| DOI | 10.1007/bf00672016 |
| Volume Number | 3 |
| Alternate Webpage(s) | https://page-one.springer.com/pdf/preview/10.1007/BF00672016 |
| Alternate Webpage(s) | https://doi.org/10.1007/bf00672016 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
