PROPINAL O-OXIDE

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 UV-VIS 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 the 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.