CAJ | 학술논문

用DFT B3LYP和 QCISD方法研究了铍氯类锗烯 H2 GeClBeCl与RH (R=OH,NH2,CH3)的插入反应.在B3 LYP/6-311+G (d,p)水平上优化了反应过程中所有驻点的构型并用 QCISD/6-311+G (d,p)方法计算了单点能量,并考察了溶剂化效应对反应的影响.结果表明,在插入反应势能面上有一个过渡态(TS)和一个中间体(IM)连接反应物和产物.计算的反应势垒分别为177.62(R=OH),186.30(R=NH2),214.90(R=CH3)kJ/mol,表明在相同反应条件下,反应活性大小为 H-OH,H-NH2,H-CH3,随着溶剂极性的增大,反应越来越容易进行.
용DFT B3LYP화 QCISD방법연구료피록류타희 H2 GeClBeCl여RH (R=OH,NH2,CH3)적삽입반응.재B3 LYP/6-311+G (d,p)수평상우화료반응과정중소유주점적구형병용 QCISD/6-311+G (d,p)방법계산료단점능량,병고찰료용제화효응대반응적영향.결과표명,재삽입반응세능면상유일개과도태(TS)화일개중간체(IM)련접반응물화산물.계산적반응세루분별위177.62(R=OH),186.30(R=NH2),214.90(R=CH3)kJ/mol,표명재상동반응조건하,반응활성대소위 H-OH,H-NH2,H-CH3,수착용제겁성적증대,반응월래월용역진행.
The DFTB3LYP and QCISD methods were used to investigate the insertion reactions of the Beryllium chlorine class germanium ene H2 GeClBeCl with R-H (R=OH,NH2 ,CH3 ).The geometries of all the stationary points during the course of reactions were optimized at the B3LYP/6-311+G (d,p)level of theory and the QCISD/6-3 1 1+G (d,p)method was used to calculate the single-point energies,and the solvation effect on the reaction were examined.The theoretical calculations indicated that on the potential insertion reaction energy surface,there were one transition state (TS)and one intermediate (IM)which connected the reactants and the outcome products.The calculated barrier heights were 177.62 (R=OH), 186.30 (R=NH2 ),and 214.90 (R=CH3 )kJ/mol respectively,indicating the insertion reactivities should be:H-OH ,H-NH2 ,H-CH3 under the same reaction condition.The larger the solvent polarity is,the easier the reaction will be.