石油学报(石油加工)
石油學報(石油加工)
석유학보(석유가공)
ACTA PETROLEI SINICA(PETROLEUM PROCESSING SECTION)
2011年
2期
168-174
,共7页
自由基%正碳离子%β断裂%键离解能(BDE)%密度泛函(DFT)
自由基%正碳離子%β斷裂%鍵離解能(BDE)%密度汎函(DFT)
자유기%정탄리자%β단렬%건리해능(BDE)%밀도범함(DFT)
free radical%carbenium ion%β-scission%bond dissociation energy (BDE)%density functional theory(DFT)
自由基机理和正碳离子机理是烃类分子发生裂化时的主要机理.通过量子化学密度泛函(DFT)的计算方法,研究了按这2种裂化机理进行的反应所得中间产物自由基和正碳离子的结构与特性,从而解释它们均易发生β断裂的原因,并对两者的反应条件进行了比较.
自由基機理和正碳離子機理是烴類分子髮生裂化時的主要機理.通過量子化學密度汎函(DFT)的計算方法,研究瞭按這2種裂化機理進行的反應所得中間產物自由基和正碳離子的結構與特性,從而解釋它們均易髮生β斷裂的原因,併對兩者的反應條件進行瞭比較.
자유기궤리화정탄리자궤리시경류분자발생열화시적주요궤리.통과양자화학밀도범함(DFT)적계산방법,연구료안저2충열화궤리진행적반응소득중간산물자유기화정탄리자적결구여특성,종이해석타문균역발생β단렬적원인,병대량자적반응조건진행료비교.
Free radical mechanism and the carbenium ion mechanism are the two main mechanisms of hydrocarbon molecules cracking. The structures of the reaction intermediates, free radical and carbenium ion, obtained according to the two cracking mechanisms were studied by density functional theory(DFT). The reasons that the β-scission reaction can easily occur in these two kinds of reaction mechanisms were researched.