Lithium bond structures of HnY (n=2, 3; Y=O, S, N)…LiNH2 and the abnormal blue shift of N-Li bond

• 来源期刊: 科学通报(英文版)
• 年，卷（期）: 2008,（20）
• 页码范围: 3151-3158
• 页数: 8页
• 语种: 英文
• DOI: 10.1007/s11434-008-0450-y

摘要

The optimized geometries of the complexes between HnY (n=2, 3; Y=O, S, N) and LiNH2 have been cal-culated at the B3LYP/6-311++G** and MP2/6-311++G** levels. Three stable complexes were obtained. Frequency analysis showed that the enlarged 2N--4Li presents the abnormal blue shift in three com-plexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibra-(MP2), respec-tively. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the ium bond interactions, complex Ⅱ is formed with π-s type lithium bond interaction between HnY (n=-2,3; tween H2S and LiNH2. Natural resonance theory (NRT) and atom in molecule (AIM) theory have also been studied to investigate the bond order and topological properties of the lithium bond structures.