1. Rotational spectrum, hyperfine structure and structure of 2-azetidinone
- Author
-
K. Demyk, Jean Demaison, Georges Wlodarczak, Harald Møllendal, and Denis Petitprez
- Subjects
Chemistry ,Ab initio ,General Physics and Astronomy ,Rotational transition ,Molecular physics ,Fourier transform spectroscopy ,Computational chemistry ,Excited state ,Kinetic isotope effect ,Quadrupole ,Physics::Atomic and Molecular Clusters ,Physics::Atomic Physics ,Rotational spectroscopy ,Physical and Theoretical Chemistry ,Hyperfine structure - Abstract
The quadrupole hyperfine structure due to 14N in 2-azetidinone has been measured using microwave Fourier transform spectroscopy. Furthermore, the rotational constants of the 13C, 15N and 18O isotopomers have been determined permitting the calculation of the substitution structure of the heavy atom skeleton. The millimetre-wave spectrum of the main isotopomer has been measured up to 462 GHz for the ground vibrational state (Jmax = 82) as well as for the first three excited puckering states permitting the determination of accurate spectroscopic constants. High-level quantum chemical calculations of the structure have been made. The ab initio equilibrium structure is compared with the experimental structures.
- Published
- 2003