Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program "Colors-Excite"

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto

研究成果: Article査読

9 被引用数 (Scopus)

抄録

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".

本文言語English
ページ(範囲)119-126
ページ数8
ジャーナルJournal of Photochemistry and Photobiology A: Chemistry
187
1
DOI
出版ステータスPublished - 2007 3月 5

ASJC Scopus subject areas

  • 化学 (全般)
  • 化学工学(全般)
  • 物理学および天文学(全般)

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