CAJ | 학술논문

采用量子化学QCISD（ T）／6－311＋＋G（ d， p）／／B3LYP／6－311＋G（ d， p）方法研究了SF5 CF3与H自由基的反应机理，对于反应势能面上的各驻点的几何构型进行了全参数优化，过渡态的真实性通过振动分析和内禀反应坐标（ IRC）分析的结果得到了证实，共找到3条可能的反应通道．结果表明，SF5CF3＋H→TS1→P1（CF3SF4（a）＋HF）是最佳的反应通道．该反应通道需要克服的能垒高度为73．5 kJ／mol，生成的产物CF3SF4（a）＋HF的能量低于反应物SF5CF3＋H的能量，属于放热反应，无论从热力学上还是从动力学上分析都是最有利的．
채용양자화학QCISD（ T）／6－311＋＋G（ d， p）／／B3LYP／6－311＋G（ d， p）방법연구료SF5 CF3여H자유기적반응궤리，대우반응세능면상적각주점적궤하구형진행료전삼수우화，과도태적진실성통과진동분석화내품반응좌표（ IRC）분석적결과득도료증실，공조도3조가능적반응통도．결과표명，SF5CF3＋H→TS1→P1（CF3SF4（a）＋HF）시최가적반응통도．해반응통도수요극복적능루고도위73．5 kJ／mol，생성적산물CF3SF4（a）＋HF적능량저우반응물SF5CF3＋H적능량，속우방열반응，무론종열역학상환시종동역학상분석도시최유리적．
AQCISD ( T)/6-311++G( d, p)//B3LYP/6-311+G( d, p) method was employed to study the mechanism of the reaction of SF5 CF3 with H.Geometries of the stationary points were completely optimized.The transition stations were validated by the vibrational analysis and the internal reaction coordinate(IRC)calculations, which testified the authenticity of transition states. Three feasible reaction pathways have been studied.The results indicate that the pathway SF5CF3+H→TS1→P1 (CF3SF4(a)+HF) has the lowest activation energy of 73.5 kJ/mol.P1(CF3SF4(a)+HF)which is the main product due to the largest energy of-217.4 kJ/mol.The pathway SF5 CF3+H→TS1→P 1( CF3 SF4( a)+HF) is the dominant channel of the title reaction from the reaction kinetics and thermodynamics.