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Theoretical study of the chlorine nitrate and chlorine , hydrogen , oxygen , hydrogen chloride reaction

Author: TaoZhanLiang
Tutor: SunRenAn;HanKeLi
School: Liaoning Normal University
Course: Physical and chemical
Keywords: Chlorine nitrate Reaction Mechanism Transition state Density functional theory
CLC: O643.1
Type: Master's thesis
Year: 2002
Downloads: 66
Quote: 0
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The depletion of the ozone layer is an important environmental issues facing humanity, a lot of ozone-depleting chemicals in the atmosphere, react with ozone in the stratosphere are mostly related to free radicals and reactive small molecules. The current group of human knowledge to the direct loss of ozone radical (ClOx BrOx, on HOx) and nitrogen oxides of NOx. In the experiment, by the measurement result of the spectrum, the determination of temperature control of the reaction rate constants determined from the thermodynamic point of view of the reaction product and the main reactions [1-5]. Produce these free radical reaction mechanism is not clear, little theoretical research in this area. In this study, the Gaussian 98 program, ClONO2 molecule and free radicals (Cl, H, O) and the possible reaction of hydrogen chloride molecules in the 6-31G (d) basis set, B3LYP and HF method to determine the reaction main channel. Wherein three reaction passage of ClONO2 molecules and the reaction of the chlorine atoms: of ClONO2 Cl → Cl2 of NO3 (1) of ClONO2 of Cl → ClOCl of NO2 (2) of ClONO2 of Cl → CLO ClONO (CIS) (3) The first reaction is an exothermic reaction, Cl2, and NO3 exothermic heat generated 65.595KJ/Mol; the second reaction exothermic reaction, to generate the heat released by the ClOCl and NO2 21.511KJ/Mol; third reaction is an endothermic reaction, generating ClO and ClONO (cis ), then absorbs heat 25.961KJ/Mol. The first reaction of Cl atoms the Cl atom offensive chlorine nitrate, while the O-Cl bond rupture resulting product; second reaction O atoms connect Cl Cl atom attack, the NO key disconnect get the product; third reaction oxygen atom is on the offensive side of the base, the NO key disconnect the products. Because the lowest activation energy barrier of the first reaction, for 4.445KJ/Mol, much lower than the other two reactions, thus determined from a kinetic point of view is the primary reaction channel the reaction ClOCl and NO2 in the activation barrier for 37.266KJ / Mol, while the third reaction pathway because of the high activation energy barrier, is 57.607KJ/Mol, is an endothermic reaction, so the reaction is difficult to carry out than the other two reactions. Chlorine nitrate with hydrogen possible reactions: the H of ClONO2 → Cl HONO2 (1) H of ClONO2 → of ClONO2 → OH ClONO (trans) OH ClONO (cis) (2) H (3) hydrogen and chlorine nitrate reaction of these three reactions channel offensive chlorine nitrate in the different oxygen atom, a hydrogen atom, to generate a different product, the reactions are exothermic, first exothermic heat 247.782KJ/Mol; the second reaction exothermic heat 133.625KJ / mol; the heat emitted by the third reaction 111.374KJ/Mol. The activation energy barrier of the three reactions are substantially the same, the first reaction is a hydrogen atom attack the oxygen atom of chlorine in the chlorine nitrate connected, reaction activation barrier 19.549KJ/Mol; second reactor of the activation energy barrier for 20.001 KJ / Mol; the third reaction activation energy barrier 23.228KJ/Mol, but the first reaction heat released is almost twice the latter two reactions. From the dynamic point of view, lt; WP = 3 gt; these three reactions similar activation energy barrier, the reaction can be considered simultaneously. First exothermic heat, so the first reaction to the possibility of a large number. Hydrogen atom attacking the terminal position oxygen atom of chlorine nitrate, substantially the same energy barrier and emit heat Similar competition almost of these two reactions, the reaction at the same time a great chance. The reaction of chlorine nitrate and oxygen: O (3P) of ClONO2 the → of ClO NO3 (1) O (3P) → O2 ClONO of ClONO2 (2) the first reaction of attack for the oxygen atoms of chlorine atoms in chlorine nitrate, reaction activation energy barrier very low, only 1.05KJ/Mol, After the reaction, the exothermic heat of more exothermic heat 110.885KJ/Mol. The second reaction is an oxygen atom attacking the terminal position oxygen atom of chlorine nitrate, the activation barrier of the reaction is relatively high, for 88.416KJ/Mol, is an exothermic reaction, exothermic heat 53.295KJ/Mol. Obviously, from a kinetic point of view, the first reaction is likely to occur, the first reaction is the main reaction. Nitric chlorine and hydrogen chloride reaction as: the HCl of ClONO2 → Cl2 HONO2 hydrogen chloride and chlorine nitrate reaction channels of the two reactions, can generate the same product through different reaction channels, giving off heat, and the heat released as 47.503KJ/Mol, and product are is chlorine and nitrate. Because the channel response, the first reaction to attack the oxygen atom of chlorine in the chlorine nitrate connection for the hydrogen atom in the hydrogen chloride, reaction of a high activation energy barrier for the 205.562KJ/Mol second reactor for the hydrogen atom in the hydrogen chloride attack nitrate chloro end group oxygen atom, a reaction is carried out in one plane, the activation barrier of the reaction is low, 164.879 KJ / mol. First reaction energy barrier of the reaction channel activation energy barrier than the second reaction channel high 40.7 KJ / Mol. From a kinetic point of view, the first reaction as good as a second reaction easily occurs, the reaction is carried out in a plane is easier than in the plane of the molecule outside the offensive.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics
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