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

Chi, S. M.; Wang, N.; Xu, N.; Xin, W. Y.; Xu, S. C.; Li, G. B.

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Tytuł artykułu

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

Autorzy

Chi S. M. , Wang N. , Xu N. , Xin W. Y. , Xu S. C. , Li G. B.

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Abstrakty

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.

Słowa kluczowe

chlorine nitrate chloride ion potential energy well potential well compound mechanism kinetics solvation

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2007

Tom

Vol. 81, nr 9

Strony

1641--1654

Opis fizyczny

Bibliogr. 51 poz., rys.

Twórcy

autor

Chi S. M.

autor

Wang N.

autor

Xu N.

autor

Xin W. Y.

autor

Xu S. C.

autor

Li G. B.

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

Bibliografia

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Bibliografia

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