Propinal O-oxide has been generated by the thermal reaction of propargylene and molecular oxygen under the condition of matrix-isolation in O2-doped argon matrices. The carbonyl oxide and several products of its photolysis have been characterized using IR and UVVIS spectroscopy. The infrared spectrum has been calculated using ab initio calculations at the QCISD/6-31G(d, p) level of theory. There is a good agreement between experimental and calculated IR data for s-Z isomer of the carbonyl oxide and some evidence for the formation of smaller amounts of the s-E isomer. Thus, experimental and high-level ab initio data of a carbonyl oxide can be compared directly and geometrical isomers distinguished. © 1994.
Wierlacher, S., Sander, W., Marquardt, C., Kraka, E., & Cremer, D. (1994). Propinal O-oxide. Chemical Physics Letters, 222(4), 319–324. https://doi.org/10.1016/0009-2614(94)87067-5