CF_3CF=CHF(Z)与Cl反应机理的理论研究
摘要
在MC-QCISD//B3LYP/6-311G(d,p)水平上,研究了CF_3CF=CHF与Cl反应的反应机理。通过反应势能面的比较,发现反应机理可以描述为两种机理:(1)加成反应;(2)氢迁移反应。加成机理是理想的反应趋势。根据计算结果,最可能的反应通道生成产物P2(CF_2CF_2CHFCl)。而第二条可行的反应通道生成产物P1(CF_3CFCF+HCl)。
出处
《海峡科技与产业》
2016年第7期121-122,共2页
Technology and Industry Across the Straits
参考文献8
-
1Molina M.J,Powland F.S.Stratospheric sink for chlorofluoromethanes:chlorine atomc-ataiysed destruction of ozone[J]. Nature, 1974,249:810-812.
-
2Farman J.C,Gardiner B.G,Shanklin J.D.Large losses of total ozone in Antarctica reveal seasonal ClOx/NOx interaction[J]. Nature,1985,315:207-210.
-
3Wingenter O.W,Kubo M.K,Blake N.J,Smith T.W,Jr,Blake D.P,Powland F.S.Hydrocarbon and halocarbon measurements as photochemical and dynamical indicators of atmospheric hydroxyl,atomic chlorine,and vertical mixing obtained during Lagrangian flights[J].J Geophys Pes,1996,101:4331-4340.
-
4Hurley M.D,Ball J.C,W&llington T.J.Atmospheric chemistry of the Z &rid E isomers of CFSCF=CHF;Kin etics,mech&nisms,&nd products of g&s-ph&se re&ctions with CI &toms,OH radic&ls,and O-;3[J].J.Phys.Chem. A. 2007,111:97899795.
-
5Wallington T.J,Japar S.M.Fourier transform infrared kinetic studies of the reaction of HONO with HNO3,N05 and N205 at 295 K[J].J.Atmos.Chem.1989,9:599-409.
-
6Frisch M.J,Trucks GW,Schlegel HB,Scuseria GE,Pobb MA,Oheeseman JP,Montgomery JAJr,Vreven T, KudinKN,Burant JC,Millam JM,lyengar SS,Tomasi J,BaroneV,Mennucci B,Cossi M,Scalmani G,Pega N,Petersson GA,Nakatsuji H,Hada M,Ehara M,Toyota K,Fukuda P,Hasegawa J,Ishida M,Nakajima T, Honda Y,Kitao O,Nakai H,Klene M,Li X,Knox JE,Hratchian HP, Cross JB,Adamo C,Jaramillo J,Gomperts P,Stratmann PE,Yazyev O,Austin AJ,Cammi P,Pomelli C,Ochterski JW,Ayala PY,Morokuma K,Voth GA,Salvador P, Dannenberg JJ,Zakrzewski VG,Dapprich S,Daniels AD,Strain MC,Farkas O,Malick DK,Rabuck AO,Eaghavachari K,Foresman JB,Ortiz JV,Cui Q,Baboul AG,Clifford S,Cioslowski J,Stefanov BB,Liu G,Liashenko A,Pisltorz P, Komaromi l,Martin PL,Fox DJ,Keith T, AI--Laham MA,Peng CY,Nanayakkara A,Challacombe M,Gi]I Pt4W,Johnson B,ChenW,WongMW,Gonzalez C,Pople JA(2003)Gaussian 03J%vision B.04.Gaussian[D],Pittsburgh PA.
-
7Truhl&r D.G,G&rrett B.O,Kiippenstein S.j.[J].J.Phys.Ohem.1996,100:12771.
-
8F&st P.L,Truhl&r D.G.MC-QCISD:Multi-coefficient correlation method b&sed on quadr&tic configuration interaction with single and double excit&tions[J].J Phys Chem A,2000 104:6111-6116.
-
1田立娟,丁培章,李爱春.烯烃与溴化氢自由基加成机理[J].枣庄师专学报,1997(3):55-56.
-
2杨延民,颜大军.PbO_2与Mn^(2+)反应趋势的探究[J].西华师范大学学报（自然科学版）,2008,29(4):403-408.
-
3许剑峰.氧化还原反应的趋势及反应速度[J].科技情报开发与经济,2003,13(4):121-121.
-
4杨菊仙.关于烯烃与氯的水溶液加成机理之浅见[J].西南民族学院学报（自然科学版）,1996,22(4):481-482.
-
5刘玉民,汤海波,李紫金,邢新艳,席国喜.NH_4OH水热体系分解钛铁矿清洁生产二氧化钛的热力学研究[J].河南师范大学学报（自然科学版）,2013,41(6):80-84. 被引量：1
-
6石恒礼.歧化反应[J].辽宁师范大学学报（自然科学版）,1991,14(1):80-85.
-
7张文广,饶小宝,彭思艳.关于无机物质水解反应的讨论[J].上饶师范学院学报,2016,36(6):63-67.
-
8王和金.金属与四氯化钛的反应[J].广州大学学报（自然科学版）,2003,2(6):525-526.
-
9HOSSEINI-SARVARI, Mona SHARGHI, Hashem ETEMAD, Samane.Solvent-free Knoevenagel Condensations over TiO2[J].Chinese Journal of Chemistry,2007,25(10):1563-1567. 被引量：4
-
10蒋军辉,夏盛杰,倪哲明,张连阳.巴豆醛在Au(111)面上的吸附及选择性加氢机理研究[J].高等学校化学学报,2016,37(4):693-700. 被引量：6
