π Type Lithium Bond Interaction between Ethylene, Acetylene, or Benzene and Amido‐lithium

Abstract

The optimization geometries and interaction energy corrected by basis set super-position error (BSSE) of the lithium bond complexes between ethylene, acetylene, or benzene and amido-lithium have been calculated at the B3LYP/6-311＋＋G** and MP2/6-311＋＋G** levels. And only one configuration was obtained for each lithium bond system. All the equilibrium geometries were confirmed to be stable state by analytical frequency computations. The calculations showed that all the N(2)-Li(4) bond lengths increased obviously and the red shift of N(2)-Li(4) stretching frequency occurred after complexes formed. The calculated binding energies with BSSE and zero-point vibrational energy corrections of complexes I, II and III are -26.04, -24.86 and -30.02 kJ•mol -1 via an MP2 method, respectively. Natural bond orbital (NBO) theory analysis revealed that the three complexes were all formed with π type lithium bond interaction between ethylene, acetylene, or benzene and amido-lithium.

Pnicogen–Hydride Interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)

“…Recently, much attention has been paid to hydrogen bond-like interactions, such as lithium bonding − and halogen bonding. − The existence of lithium bonding was first suggested as a possibility by Shigorin in 1959 due to the fact that lithium is a congener of hydrogen, but the study for it is not very much. Even so, it has been demonstrated that, like hydrogen bonding, it can also be formed between the Li atom and different bases. − Lithium–hydride interaction was predicted and characterized in HMgH–LiX (X = H, OH, F, CCH, CN, and NC) complexes .…”

On single-electron magnesium bonding formation and the effect of methyl substitution

“…Owing to the electronic similarity among lithium, sodium, and hydrogen elements, efforts have also been devoted to exploring the possibility that lithium or sodium salt molecules serve as Lewis acids to interact with electron donors. Consequently, the existence of lithium bonding [29][30][31] and sodium bonding 32,33 interactions has been put forward. In 2009, Yáñez and co-workers further enriched the study of non-covalent interactions with a series of beryllium bonding systems in which the BeX 2 (X ¼ H, F, Cl, OH) molecules take the role of electron acceptor.…”