CAJ | 학술논문

采用密度泛函理论方法在B3LYP/6-31G倡水平研究了一些三环硅芳香化合物（1-硅蒽、2-硅蒽及9-硅菲）的可能的[2＋2]、[4＋2]及[4＋4]二聚反应的微观机理和势能剖面，并与硅苯、1-硅萘及2-硅萘的类似反应进行了比较．计算结果表明，[2＋2]和[4＋4]反应为同步的协同过程，而[4＋2]反应为非同步的协同过程．无论从热力学还是从动力学来看，1-硅蒽的[2＋2]和[4＋2]反应都远比[4＋4]反应容易进行．两种不同的进攻方式（ endo进攻与exo进攻）在热力学和动力学上的差别不大．1-硅蒽（2-硅蒽）的反应性高于硅苯和1-硅萘（2-硅萘），因此其稳定性低于硅苯和1-硅萘（2-硅萘）．
채용밀도범함이론방법재B3LYP/6-31G창수평연구료일사삼배규방향화합물（1-규은、2-규은급9-규비）적가능적[2＋2]、[4＋2]급[4＋4]이취반응적미관궤리화세능부면，병여규분、1-규내급2-규내적유사반응진행료비교．계산결과표명，[2＋2]화[4＋4]반응위동보적협동과정，이[4＋2]반응위비동보적협동과정．무론종열역학환시종동역학래간，1-규은적[2＋2]화[4＋2]반응도원비[4＋4]반응용역진행．량충불동적진공방식（ endo진공여exo진공）재열역학화동역학상적차별불대．1-규은（2-규은）적반응성고우규분화1-규내（2-규내），인차기은정성저우규분화1-규내（2-규내）．
The mechanism and potential energy surface of [2 +2], [4 +2] and [4 +4] dimerization reac-tions of some tricyclic silaaromatic compounds (1-silaanthracene , 2-silaanthracene and 9-silaphenanthrene ) were stud-ied by using density functional theory ( DFT) at the B3LYP/6-31G* level.The obtained results were compared with those of dimerization reactions of silabenzene , 1-silanaphthalene and 2-silanaphthalene studied previously .The results showed that [2 +2] and [4 +4] reactions occur in a concerted and synchronous way , while [4 +2] reactions proceed in a concerted but nonsynchronous way .[2 +2] and [4 +2] Reactions of 1-silaanthracene proceed much more easily than corresponding [4 +4] reactions both thermodynamically and kinetically .The difference between exo and endo approaches is not obvious both in the thermodynamic and kinetic properties .1-Silaanthracene (2-silaanthra-cene) has higher reactivity and hence lower stability than silabenzene and 1-silanaphthalene (2-silanaphthalene).