Gaussian 98w Modeling of No2 and Methyl Tritate and its Application towards the Second Energy State Photodissociation of cis-methyl Nitrite
Richards, Benjamin T.
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Methyl nitrite (CH3ONO) is a bent, polyatomic molecule this is used frequently in photodissociation chemistry due to the relative stability of the cis-isomer at room temperature. In photodissociation chemistry, the dynamics and mechanics that CH3ONO go through to in its first excited state are well known and studied, but not so with the second. Using modeling software utilizing density functional theory, a 3D surface was constructed showing the energy of CH3ONO at different bond angles of O-N-O and lengths of the interior O-N bond. Using the graph, and what is known about photodissociation from previous CH3ONO studies, in comparison to the photodissociation of NO2, an internal collision model of photodissociation was put forth. If the terminal oxygen in CH3ONO initially moved towards the methyl group and then rebounded, the previous contradictory photodissociation findings would be rectified.
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