Spectroscopic and theoretical considerations of cyclopropenone

Please consult the paper edition of this thesis to read. It is available on the 5th Floor of the Library at Call Number: Z 9999 P65 D53 2007The absorption spectrum of cyclopropenone has been photographically recorded under conditions of long pathlength (60 m), and moderate resolution (7.8 A/rom). The absorption was assigned to the electron promotion, n --> pi* (C=O) , and to the electronic transition B1As -- X1A1. The spectrum proved to be limited in band structure, which hindered the vibrational calculated for the X1A1, a3B1, and b3A2 states at the 6-31g* Hartree-Fock level. The calculations confirmed the assigned transition and predicted the position and structure of the second a3Bl1 system