Spectroscopic and theoretical considerations of cyclopropenone
Starrs, Caroline P.
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The 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.