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Mechanistic and kinetic investigations of N 2 H 4 + OH reaction
Author(s) -
Tang Yizhen,
Sun Jingyu,
Jia Xiujuan,
Sun Hao,
Pan Xiumei,
Wang Rongshun
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21438
Subject(s) - chemistry , hydrogen atom abstraction , reaction rate constant , atmospheric temperature range , kinetic energy , negative temperature , quantum tunnelling , thermodynamics , range (aeronautics) , quantum chemical , curvature , hydrogen , reaction mechanism , computational chemistry , kinetics , physics , molecule , materials science , quantum mechanics , organic chemistry , catalysis , geometry , composite material , mathematics
The reaction of N 2 H 4 with OH has been investigated by quantum chemical methods. The results show that hydrogen abstraction mechanism is more feasible than substitution mechanism thermodynamically. The calculated rate constants agree with the available experimental data. The calculated results show that the variational effect is small at lower temperature region, while it becomes significant at higher temperature region. On the other hand, the small‐curvature tunneling effect may play an important role in the temperature range 220−3000 K. Moreover, the calculated rate constants show negative temperature dependence at the temperatures below 500 K, which is in accordance with Vaghjiani's report that slightly negative temperature dependence is found over the temperature range of 258−637 K. The mechanism of the major product (N 2 H 3 ) with OH has also been investigated theoretically to understand the title reaction thoroughly. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010