Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation

The detailed theoretical investigation on the dissociation of n-butyl nitrite leading to OH has been performed using the G3B3 method in both the S0 and T1 states. The calculations reveal that there exist three main dissociative mechanisms, which are α-H, β-H and δ-H transfer mechanisms, respectively. Additionally, some complexes have been located in the potential energy surfaces. Moreover, we also reexamine the optimized geometries of the conformers of n-butyl nitrite. Compared with the computational results by McLaughlin et al. [Spectrochim. Acta, Part A 67 (2007) 178], some new conformers are optimized in the present work.