Molecular Structure of 2,5-Dihydropyrrole (C4NH7), Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations
- 12 May 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 109 (22), 4961-4965
- https://doi.org/10.1021/jp0407472
Abstract
The structure of 2,5-dihydropyrrole (C4NH7) has been determined by gas-phase electron diffraction (GED), augmented by the results from ab initio calculations employing third-order Møller-Plesset (MP3) level of theory and the 6-311+G(d,p) basis set. Several theoretical calculations were performed. From theoretical calculations using MP3/6-311+G(d,p) evidence was obtained for the presence of an axial (63%) (N-H bond axial to the CNC plane) and an equatorial conformer (37%) (N-H bond equatorial to the CNC plane). The five-membered ring was found to be puckered with the CNC plane inclined at 21.8 (38) degrees to the plane of the four carbon atoms.Keywords
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