Quantum mechanical determinations of reaction mechanisms, acid base, and redox properties of nitrogen oxides and their donors.

This chapter reviews computational methods based on quantum mechanics and commonly used commercial programs for the exploration of chemical phenomena, particularly in the field of nitrogen oxides. Examples from the literature are then used to demonstrate the application of these methods to the chemistry and biochemistry of various nitrogen oxides. These examples include determining reaction mechanisms using computed reaction energies, predicting rates of reactions using transition state theory, and determining chemical properties such as hydration equilibria, pKa's, and reduction potentials.