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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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".

Original languageEnglish
Pages (from-to)119-126
Number of pages8
JournalJournal of Photochemistry and Photobiology A: Chemistry
Volume187
Issue number1
DOIs
Publication statusPublished - 2007 Mar 5

Keywords

  • Alkyl nitrites
  • Colors-Excite
  • Density functional theory
  • Photodissociation
  • Quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Physics and Astronomy(all)

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