Combined Experimental and Theoretical Study of the Reactivity of ?-Butyro- and Related Lactones, with the OH Radical at Room Temperature.

The journal of physical chemistry. A

PubMedID: 24945977

Barnes I, Kirschbaum S, Simmie JM. Combined Experimental and Theoretical Study of the Reactivity of ?-Butyro- and Related Lactones, with the OH Radical at Room Temperature. J Phys Chem A. 2014;.
The total rates of reaction between four cyclic esters (ß-butyro-, ?-butyro-, ?-valero- and d-valero-lactones) and the OH radical have been measured relative to the rate of reaction of a reference compound, ethene, at room temperatures. The measurements show that the rates increase with increasing ring size. Theoretical calculations of these four with the addition of a fifth, a-methyl-?-butyrolactone, are broadly in agreement with this picture but provide a more insightful view of the sites at which hydrogen atom abstraction occurs in each molecule.