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在DFT-B3LYP及MP2/6-311++G**水平上分别求得HnY(n=2或3;Y=O,S,N)…LiNH2锂键复合物势能面上的3种稳定构型,频率分析表明,复合物中2N—4Li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**水平的计算,在3种复合物中,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-58.65,-31.66和-69.59kJ·mol-1.自然键轨道理论(NBO)分析表明,H2O…LiNH2(复合物Ⅰ)和H3N…LiNH2(复合物Ⅲ)属于σ-s和n-s共存型锂键复合物,而H2S…LiNH2(复合物Ⅱ)属于单一的n-s型锂键复合物.另外,采用自然键共振理论(NRT)和分子中原子理论(AIM)分别对各锂键复合物中相关键的键序和电子密度拓扑性质进行了分析.结果表明,3种复合物中均存在以离子成分为主的分子间锂键弱相互作用.
Three kinds of stable structures on the potential surface of HnY (n = 2 or 3; Y = O, S, N) ... LiNH2 lithium bond complex were obtained at DFT-B3LYP and MP2 / 6-311 ++ G ** levels respectively Type and frequency analysis showed that the 2N-4Li complex in the case of an increase in the bond length of the case of anomalous stretching vibration frequency blue shift by MP2 / 6-311 ++ G ** level calculation, the three complexes , The intermolecular interaction energies of the monomer containing BSSE and ZEP were -58.65, -31.66 and -69.59kJ · mol-1, respectively. The analysis of NBO (natural bond orbital theory) , H2O ... LiNH2 (complex I) and H3N ... LiNH2 (complex III) belong to the σ-s and ns coexisting lithium bond complexes, while H2S ... LiNH2 (complex II) belong to a single ns-type lithium bond complex. In addition, the bond order and electron density topological properties of the related bonds in the lithium-bonded composites were analyzed by Natural Bond Resonance Theory (NRT) and Molecular Atom Theory (AIM) respectively. The results showed that all three complexes existed Intermolecular Lithium Bonds Based on Ionic Components as Weak Interaction.