We are interested in using natural bond orbital (NBO) methods to predict the dissociation pathways that are responsible for the distribution of radical cation fragments and intensities in mass spectra. In this project we use high-level computational chemistry methods to examine the fragmentation of cyclohexanol, C<sub>6</sub>H<sub>5</sub>OH. Features of the reaction energy profile, including numerous equilibrium structures and several transition states, are reported. Natural resonance theory (NRT) analysis of the equilibrium structures reveals significantly diminished bond orders for the bonds that homolytically cleave during fragmentation. These bonds are compromised when beta (spin-down electron) bonding density delocalizes into a vicinal “hole” that is left when an electron is ejected from the parent molecule.

Computational study of the dissociation of cyclohexanol using natural bond orbital analysis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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