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在DFT-B3LYP/6-311++G**水平上求得C4H4Y---LiCH3锂键复合物势能面上的3个稳定构型,频率分析表明,复合物中C10-Li14在键长增大的情况下发生了反常的伸缩振动频率蓝移.经MP2/6-311++G**水平计算,在3个复合物中,含基组重叠误差(BSSE)及零点振动能(ZEP)校正的单体间相互作用能分别为?45.75,?35.70和?39.10kJ.mol?1.自然键轨道理论(NBO)分析表明,C4H4O和LiCH3间可以分别形成n-σ和π-s型两种锂键复合物(复合物Ⅰ和复合物Ⅱ),而C4H4S和LiCH3间形成的复合物Ⅲ中同时具有π-s和n-s型的锂键相互作用.另外,分子中原子理论(AIM)分析也表明,3种复合物中均存在分子间锂键弱相互作用.
Three stable configurations on the potential surface of the C4H4Y-LiCH3 lithium-bonded complex were obtained at the DFT-B3LYP / 6-311 ++ G ** level. The frequency analysis showed that the C10-Li14 In the case of MP2 / 6-311 ++ G **, the BSSE and ZEP were found to be abnormal in the three complexes, The corrected intermolecular interactions can be respectively? 45.75,? 35.70 and? 39.10 kJ.mol? 1. The analysis of the NBO shows that both C4H4O and LiCH3 can form n-σ and π-s (Complex I and Complex II), while the complex III formed between C4H4S and LiCH3 has both π-s and ns-type lithium-bond interactions.In addition, AIM It also shows that there are intermolecular lithium bond weak interactions in the three complexes.