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《Journal of Shaanxi University of Technology(Natural Science Edition)》 2016-06
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Effects of(H_2O)_n(n = 1—3) on hydrogen transfer process of HN(NO_2)_2→HONONNO_2

ZHANG Tian-lei;JIA Zi-long;WANG Bing-nan;School of Chemistry and Environment Science,Shaanxi Key Laboratory of Catalysis,Shaanxi Sci-Tech University;  
The effect of( H_2O)_n(n = 1—3) on the hydrogen abstraction reaction of HN(NO_2)_2→HONONNO_2has been investigated by employing CBS-QB3 method and conventional transition state theory with wigner tunneling correction. The reaction without catalysts overcomes the barrier height of 33. 8 kcal / mol to form HONONNO_2.( H_2O)_n(n = 1—3) does not change the product of the reaction,but the direct hydrogen abstraction mechanism changes to double,three,and four hydrogen transfer mechanism. Compared with the naked reaction,the barrier height of the hydrogen abstraction reaction with( H_2O)_n(n = 1—3) is lower by15. 2 ~ 22. 8 kcal / mol. Moreover,the barrier height of( H_2O)_3assisted reaction is the lowest. Besides,the rate constants without and with catalyst show that the rate constant of( H_2O)_3-assisted channel is predicted to be faster by 4. 2 × 103~ 6. 9 × 1024 times than that of the naked hydrogen transfer reaction at 200 ~1 000 K,showing that,in temperature range 200 ~ 1 000 K,the( H_2O)_3plays a positive catalytic role for the reaction of HN( NO_2)_2→HONONNO_2.
【Fund】: 国家自然科学基金资助项目(21603132);; 陕西省教育厅科研计划项目(14JK1154)
【CateGory Index】: V51
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Chinese Journal Full-text Database 1 Hits
1 WANG Zhi-yin;XU Qiong;ZHANG Tian-lei;WANG Rui;Institute of Theoretical and Computational Chemistry,School of Chemical and Environmental Sciences,Shaanxi University of Technology;;Review on Theoretical Investigations of the Thermal Decomposition of Ammonium Dinitramide[J];含能材料;2015-09
Chinese Journal Full-text Database 1 Hits
1 ZHANG Tian-lei;JIA Zi-long;WANG Bing-nan;School of Chemistry and Environment Science,Shaanxi Key Laboratory of Catalysis,Shaanxi Sci-Tech University;;Effects of(H_2O)_n(n = 1—3) on hydrogen transfer process of HN(NO_2)_2→HONONNO_2[J];陕西理工学院学报(自然科学版);2016-06
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