The photodissociation of alkyl nitrites series (RONO) in gaseous state were studied using density functional theory with Amsterdam Density Functional program (ADF2000) and quantum chemical molecular dynamical method by "Colors-Excite" code. The different dissociative phenomena have been explained by this investigation. Alkyl nitrites were shifted to their excited states by capturing the light energy and the bonds of O-N (RO-NO) were broken. A two-step reaction occurred for methyl nitrite (THN) to yield the diverse products, such as RO radical, NO and HNO, whereas only one-step reaction occurred for tert-butyl nitrite (TBN). The consistent results in theoretical calculation and experiment, including geometrical structures and excitation energies, demonstrated the good performances of "Colors-Excite".
|Number of pages||8|
|Journal||Journal of Photochemistry and Photobiology A: Chemistry|
|Publication status||Published - 2007 Mar 5|
- Alkyl nitrites
- Density functional theory
- Quantum chemical molecular dynamics