The Structure of Gaseous 2-Azetidinone as Studied by Microwave Spectroscopy, Electron Diffraction, and Ab Initio Calculations.
- 1 January 1989
- journal article
- research article
- Published by Danish Chemical Society in Acta Chemica Scandinavica
- Vol. 43 (4) , 351-363
- https://doi.org/10.3891/acta.chem.scand.43-0351
Abstract
The simplest four-member .beta.-lactam, 2-azetidinone, has been studied by microwave spectroscopy, electron diffraction and ab initio quantum chemical computations at the 6-31G** level. An accurate rg structure has been determined by making use of rotational constants from five isotopic species and electron diffraction data in a joint analysis. The molecule is planar (apart from the methylene group hydrogen atoms) in the gas phase. The dipole moment and 14N quadrupole coupling constants have been determined. Numerous vibrationally excited states have also been assigned for the parent and one deuterated species. The ring-puckering potential was determined from the vibrationally excited states of the puckering vibration.Keywords
This publication has 1 reference indexed in Scilit:
- Electronic structure and conformational properties of the amide linkageJournal of Molecular Structure: THEOCHEM, 1985