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Updated: Mar 29, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
1-Fluoropropane. Torsional Potential Surface
Lionel Goodman1, Ronald R Sauers1
1Department of Chemistry and Chemical Biology, Wright and Rieman Laboratories, Rutgers, the State University of New Jersey, New Brunswick, New Jersey 08903.
Abstract:
The systematic deletion of orbital interactions, using natural bond orbital (NBO) theory at the B3LYP/ 6-311++G(3df,2p) level, provides validation for the anti-C-H/C-F* hyperconjugative interaction providing the backbone for the gauche preference of 1-fluoropropane (FP). The FCCC torsional coordinate taking trans FP to gauche FP is predicted to be strongly contaminated by CCC bending with the result that a large part of the trans → gauche stabilization energy stems from mode coupling. The anti-C-H/C-F* hyperconjugative interaction is also found to play a major, if not determining, role in the coupling. The results of Rydberg deletion calculations suggest that Rydberg interactions play a role in NBO analysis, contrary to the usual assumption that interactions involving Rydberg orbitals can be ignored.
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