Abstract
The conformational behavior and structural stability of 3-chloropropanal and 3-fluoropropanal were investigated by ab initio calculations. The 6-311 + +G∗∗ basis set was employed to include polarization and diffuse functions in the calculations at B3LYP level. The compounds were predicted to exist as a complex mixture of stable conformers. The conformers with minimum interaction between the halogen atoms and the carbonyl oxygen were predicted to be the lower energy forms for the two molecules. The potential function scans were calculated from which the rotational barriers could be estimated.
| Original language | English |
|---|---|
| Pages (from-to) | 147-166 |
| Number of pages | 20 |
| Journal | Journal of Molecular Structure |
| Volume | 595 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 12 Sep 2001 |
Bibliographical note
Publisher Copyright:© 2001 Elsevier Science B.V. All rights reserved.
Keywords
- 3-Chloropropanal
- 3-Fluoropropanal
- Conformational behavior
- Normal coordinate calculations
- Potential function scans
- Rotational barriers
- Vibrational spectra
ASJC Scopus subject areas
- Analytical Chemistry
- Spectroscopy
- Organic Chemistry
- Inorganic Chemistry
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