Quantum Chemical Studies on the Reaction Mechanism of OXO(X=Cl, Br) with H(2S)

Abstract

Abstract: The reaction mechanism of OXO(X=Cl, Br) with H(²S) was studied theoretically by using the B3LYP/6-311+G(3df, 3pd) and the high-level electron-correlation QCISD(T)/6-311+G^** at single-point. The results show that the mechanism for the title reaction involves three channels, from which OH+XO, HO₂+X and HX+O₂ products could be obtained, respectively. Therefore, the channel to yield the products OH+XO is the dominant one in agreement with the experiments.

Key words: OXO, Microscopic reaction mechanism, Transition state

CLC Number:

O641

TrendMD:

ZHAO Min, LIU Peng-Jun, Chang Ying-Fei, SUN Hao, PAN Xiu-Mei, SU Zhong-Min, WANG Rong-Shun . Quantum Chemical Studies on the Reaction Mechanism of OXO(X=Cl, Br) with H(²S)[J]. Chem. J. Chinese Universities, 2004, 25(11): 2128.

References

[1] 　Perner D.,Rot h A.,K l pf el T..G eoph ys.R es.L et t.[J],1994,21(13):1367—1370 [2] 　Pommereau J.-P.,Piquard J..J.Geophys.Res.Let t.[J],1994,21(13):1231—1234 [3] 　Renard J.B.,Lef evre F.,Pirre M.et al..J.A tm os.Chem.[J],1997,26:65—76 [4] 　Sanders R.W.,S olomon S.,K reh er K.et al..J.A t mos.C hem.[J],1999,33:283—298 [5] 　WA N G Zhen-Y a(王振亚),LI Hai-Yang(李海洋),ZHOU S hi-K ang(周士康).Chinese S cience Bullet in(科学通报)[J],2001,46(8):619—624 [6] 　Friedl R.R.,S ender S.P..J.Phys.Chem.[J],1989,93(12):4756—4764 [7] 　Li Z..J.Phys.Chem.A[J],1999,103(9):1206—1213 [8] 　Bemand B.P.P.,Clyne M.A.A.,Wat son R.T..J.Chem.Soc.,Faraday Trans.[J],1973,69:1356—1374 [9] 　Li Z.,T ao Z..Chem.Phys.Lett.[J],1999,306:117—123 [10] 　Li Z.,W uebbles R.D.,Pylaw ka N..J.Ch em.Phys.Let t.[J],2002,354:491—497 [11] 　Li Z.,J eong G.R.,Person E..Int.J.Chem.K in et.[J],2002,34(7):430—437 [12] 　ZHA O M in(赵岷),PA N Xiu-M ei(潘秀梅),LIU Peng-J un(刘朋军)et al..Chem.J.Chinese U niversit ies(高等学校化学学报)[J],2003,24(9):1648—1651 [13] 　ZHA O M in(赵岷),PA N Xiu-M ei(潘秀梅),LIU Peng-Jun(刘朋军)et al..A cta Ch imica Sinica(化学学报)[J],2003,61(8):1192—1196 [14] 　Biggs P.,Canosa-M as C.E.,Pyle J.A.et al..Chem.Soc.,Faraday T rans.[J],1995,91(18):3045—3053 [15] 　Guh a S.,Francisco J.S..J.Phys.Chem.A[J],1997,101(29):5347—5359 [16] 　Chase M.W.,Jr.N IST-J A NA F Thermochemical T ables,4t h ed.,J.Phys.Chem.Ref.Data[M],1998,M onograph N o.9 [17] 　U ehara H.,K awaguchi K.,Hirota E..J.Chem.Phys.[J],1985,83(11):5479—5485 [18] 　Huber K.P.,Herzberg G..M olecular Spect ra and M olecular St ruct ureⅣ,C onst ant s of D iat omic M olecules[M],N ew Y ork:R einh old Co.,1979 [19] 　M ller H.S.P.,M iller C.E.,Coh en E.A..J.Chem.Phys.[J],1997,107(20):8292—8302 [20] 　Cohen E.A.,Picket t H.M.,Gel er M..J.M ol.S pect.[J],1981,87:459—470

Quantum Chemical Studies on the Reaction Mechanism of OXO(X=Cl, Br) with H(²S)

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