Abstract
Ab initio HF/6-31G(d, p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between the conformations is ca. 2 kJ mol-1.
| Original language | English |
|---|---|
| Pages (from-to) | 665-666 |
| Number of pages | 2 |
| Journal | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Volume | 55 |
| Issue number | 6-7 |
| Publication status | Published - Jun 1 2000 |
Keywords
- Conformation
- DFT
- HF
- Pyrrolidinium ion
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry