π-Lithium Noncovalent Interaction between π-Bond-Containing Compounds and NH₂Li: A way of Construction for Supramolecular Materials

Abstract:

In this paper, we optimized the geometries the π-lithium bond complexes between three π-bond-containing compounds, ethylene, acetylene, benzene, and amido-lithium have been calculated at DFT-D3/6-311++G**, MP2/6-311++G** and QCISD/6-311++G** theoretical levels. All the equilibrium geometries were confirmed to be stable state by analytical frequency computations. The calculations showed that all the bond lengths of the electron acceptors increased obviously and the red shift of N-Li stretching frequency occurred after complexes formed. The calculated binding energies, ΔE^tot, of the four complexes are-38.11, -41.05 and-45.02 kJ·mol^-1 via the DFT-D3 method, respectively. Natural bond orbital theory analysis revealed that the three complexes were all formed with π-s type lithium bond interaction between three π-lithium bond donor molecules.

• Periodical: Advanced Materials Research (Volume 1096)
• Pages: 331-335
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1096.331
• Online since: April 2015
• Authors: Kun Yuan*, Ling Ling Lv
• Keywords: Theoretical Simulation, Weak Interaction, π-Lithium Bond

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