CAJ | 학술논문

运用Gaussian98程序包中半经验的量子化学(AM1)方法，对间二甲苯系列化合物(苯环上引入不同取代基-OH、-SH、-CN时的化合物)的热裂解机理进行了研究，对设定的8种有自由基形成的热裂解过程中的反应物、产物的全优化几何构型和反应的热力学量的计算结果表明：无论苯环上联接的是吸电子基团还是供电子基团，这些化合物的热裂解键，都是首先从苯环上甲基碳氢键开始，也就是说甲基碳氢键是这类化合物最易断裂的键，也是热裂解的最初反应过程，该结论与实验结果一致；间二甲苯上若联有供电子取代基(-OH，-SH)，反应物的热反应活性将增大，若联有吸电子取代基(-CN)，反应物的热反应活性将减小。间二甲苯系列化合物的热反应活性的顺序为：d1＞d2＞a＞d3。
운용Gaussian98정서포중반경험적양자화학(AM1)방법，대간이갑분계렬화합물(분배상인입불동취대기-OH、-SH、-CN시적화합물)적열렬해궤리진행료연구，대설정적8충유자유기형성적열렬해과정중적반응물、산물적전우화궤하구형화반응적열역학량적계산결과표명：무론분배상련접적시흡전자기단환시공전자기단，저사화합물적열렬해건，도시수선종분배상갑기탄경건개시，야취시설갑기탄경건시저류화합물최역단렬적건，야시열렬해적최초반응과정，해결론여실험결과일치；간이갑분상약련유공전자취대기(-OH，-SH)，반응물적열반응활성장증대，약련유흡전자취대기(-CN)，반응물적열반응활성장감소。간이갑분계렬화합물적열반응활성적순서위：d1＞d2＞a＞d3。
Pyrolysis mechanism about a series of m-xylene compounds(the compounds with different substituent on the benzene ring, including-OH,-SH,-CN)is studied by using the AM1 method in Gaussian 98 program package, and 8 types of pyrolysis processes are established. The calculation results about equilibrium geometries and thermodynamics energies of these compounds show that no matter the groups connected with the benzene rings are electron acceptor groups or electron donor groups, the pyrolysis process of these compounds firstlu strs form the C-H bonds of thwe methyl's onmt tje benzerne rings INn anotjherr word the C-H bonds of thje methyl ae tje easiest to reak and also tjhe step that controls the pyroluysitr tempera-t7r Thes conclusion is inm accord with the ezxperimental result The studies show the athew thermoreactive activtiyof thje ractants wils rectants will bee increased iof ththere are electron donor groups on the mxylences (-CH -SH )and the thermoreactive activitu of tjhe reactamts will be decreased of there are electron accrptor groups onthe m-xyenses (-CN)The activitu sequencre of the serries of m-xylend compounde is :d1>d2>a>d3