Structure of the B state of cyclobutanone
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 71, 791-798
- https://doi.org/10.1039/f29757100791
Abstract
The Bâ†�X electronic transition of cyclobutanone is investigated from a theoretical point of view. CNDO/2-CI calculations indicate that the 205 nm band, previously assigned as π*â†�n′, is actually due to a π*â†�σring transition. The carbonyl stretching and in-plane bending motions are studied by setting up potential energy curves from which the structural parameters of cyclobutanone in the B state are deduced approximately. From the experimental excited state vibrational intervals and the intensity distribution, the potential function governing the ring-puckering motion in the B state is found to be V′(Q)= 29.85[1.893 Q2+ 12.589 exp (–1.574 Q2)] cm–1 where Q is the reduced coordinate describing the vibration. The height of the barrier to the planar ring conformation is 255 cm–1.Keywords
This publication has 0 references indexed in Scilit: