Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
29335 | Journal of Photochemistry and Photobiology A: Chemistry | 2007 | 8 Pages |
Abstract
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”.
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Authors
Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto,