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The Mechanism and Kinetics of the Reaction of ClONO2 with Cl-

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Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Three original three-dimensional Potential Energy Surfaces (PESes) of the reaction have been obtained by Density Functional Theory calculation using the 6-311+G(d) basis to prove an assumption that there action of ClONO2 + Cl- Ž NO3 - + Cl2 in a gas phase is built up of two simpler reactions: ClONO2 + Cl- Ž (O2NOClCl)- and (O2NOClCl)- Ž NO3 - + Cl2. The PESes indicate that the inter mediate compound (O2NOClCl)- called Potential Well Compound (PWC) is trapped by a potential energy well of -13.2 kcal/mol deep. The (O2NOClCl)- PWC in a gas phase is a stable compound at low temperatures and will be examined in the low-temperature in frared spectra. The decomposition of (O2NOClCl)- in a gas phase is dominated by its dynamic effects, and its kinetics is predicted in the present work. In heterogeneous chemistry how ever, the (O2NOClCl)- PWC can not be stable even at ~180 K, due to H2O solvation, leading to decomposition of the PWC. Solvation mechanism for the total reaction has been suggested in this paper.
Rocznik
Strony
1641--1654
Opis fizyczny
Bibliogr. 51 poz., rys.
Twórcy
autor
autor
autor
autor
autor
autor
  • Key Laboratory of Education Ministry in Medicinal Chemistry for Natural Resource, College of Chemistry, Laboratory on the Origin of Life, Yunnan Uni ver sity, Kunming 650091, China, sichuan@ynu.edu.cn
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ6-0019-0043
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