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用前线分子轨道分析乙炔与氢化锂单体和二聚体加成反应的过渡态.结果表明,在其反应过渡态形成过程中,反应物间的HOMO-LUMO和HOMO-HOMO相互作用均起重要作用.较强烈的HOMO-HOMO相互作用与过渡态附近反应由亲电性加成向亲核性加成转变相关,该反应特性的转变又与LiH中的氢原子在反应中的电荷转移相关.
The frontier molecular orbitals were used to analyze the transition states of the addition of acetylene to lithium hydride monomer and dimer.The results showed that the interaction between HOMO-LUMO and HOMO-HOMO played an important role in the reaction transition state formation .The stronger HOMO-HOMO interaction is related to the transition near the transition state from electrophilic to nucleophilic addition, which is related to the charge transfer of hydrogen atoms in LiH.