铍氯类锗烯H_2GeClBeCl与RH(R=OH,NH_2,CH_3)的插入反应

用DFT B3LYP和QCISD方法研究了铍氯类锗烯H2GeClBeCl与RH(R=OH,NH2,CH3)的插入反应.在B3LYP/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.

Inserting Reactions of Beryllium Chlorine Class Germanium Ene H2 GeClBeCl with R-H (R=OH,NH2,CH3)

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.