Conformational analysis of cyclohexyl hydroperoxide by rotational spectroscopy

Abstract

Cyclohexyl hydroperoxide was observed in the gas phase using a supersonic expansion coupled with broadband chirped-pulse Fourier transform microwave spectroscopy. Cyclohexyl hydroperoxide is a simple but important organic peroxide due to its rather high stability in solution and because of its applications in polymer industry. Furthermore, it is one of the products of the oxidation process of cyclohexane. We detected this molecule in the spectrum of a complex non-commercial sample containing many molecular species from the oxidation of cyclohexane. The peroxy group O-O-H gives flexibility to the molecule and results in different stable conformations. Each of the conformations presents two equivalent forms due to the high symmetry of cyclohexane. From the dataset of rotational constants observed, we determined a partial effective structure for cyclohexyl hydroperoxide and compared it with other peroxides studied in the gas phase.