滨州学院学报
濱州學院學報
빈주학원학보
JOURNAL OF BINZHOU UNIVERSITY
2012年
3期
66-71
,共6页
反应机理%过渡态%反应通道%DFT-B3LYP
反應機理%過渡態%反應通道%DFT-B3LYP
반응궤리%과도태%반응통도%DFT-B3LYP
reaction mechanism%transition states%reaction channel%DFT - B3LYP
利用密度泛函理论（DFT）中的B3LYP方法,在6-31＋G（d,p）理论水平上对丙烯与氧原子的反应机理进行了研究.对反应物、产物、中间体及过渡态进行了优化,并通过内禀反应坐标（IRC）计算和振动分析对反应过渡态进行了确认.计算结果表明,氧原子与丙烯可以快速复合形成多种中间体,然后经历异构化、解离反应生成各种产物如CH3CH2CHO、CH3COCH3、不饱和烃以及H2O、OH、H.丙烯与氧原子反应通道主要有异构化、置氢和脱水反应3个过程.
利用密度汎函理論（DFT）中的B3LYP方法,在6-31＋G（d,p）理論水平上對丙烯與氧原子的反應機理進行瞭研究.對反應物、產物、中間體及過渡態進行瞭優化,併通過內稟反應坐標（IRC）計算和振動分析對反應過渡態進行瞭確認.計算結果錶明,氧原子與丙烯可以快速複閤形成多種中間體,然後經歷異構化、解離反應生成各種產物如CH3CH2CHO、CH3COCH3、不飽和烴以及H2O、OH、H.丙烯與氧原子反應通道主要有異構化、置氫和脫水反應3箇過程.
이용밀도범함이론（DFT）중적B3LYP방법,재6-31＋G（d,p）이론수평상대병희여양원자적반응궤리진행료연구.대반응물、산물、중간체급과도태진행료우화,병통과내품반응좌표（IRC）계산화진동분석대반응과도태진행료학인.계산결과표명,양원자여병희가이쾌속복합형성다충중간체,연후경력이구화、해리반응생성각충산물여CH3CH2CHO、CH3COCH3、불포화경이급H2O、OH、H.병희여양원자반응통도주요유이구화、치경화탈수반응3개과정.
The reaction mechanism between propylene and oxygen atom is investigated based on the density functional theory (DFT) at the B3LYP/6 - 31-1- G(d, p) level. Geometries of the reactants, prod- ucts, intermediate and transition states involved are optimized, and all the transition states are confirmed by the IRC calculation and the vibration analysis. The results indicate that propylene and oxygen atom can quickly form a variety of intermediate states and then they become a variety of products such as CHa CH2 CHO,CHa COCH3, unsaturated hydrocarbons, H2O, OH and H. There are three possible chan- nels in The reaction between propylene and oxygen atom, including isomerization, hydrogenation, and de- hydration.
