Mutual influence between conventional and unconventional lithium bonds

作者：Esrafili Mehdi D^*; Fatehi Parvin; Solimannejad Mohammad

来源：Journal of Molecular Graphics and Modelling, 2014, 49: 129-137.

DOI：10.1016/j.jmgm.2014.02.005

• Lithium bond
• Cooperativity
• QTAIM
• Electrostatic interactions
• Ab initio

The interplay between conventional and unconventional lithium bonds interactions in NCLi...NCLi...XC equivalent to CX and CNLi...CNLi...XC equivalent to CX (X=H, F, Cl, Br, OH, CH3, and OCH3) complexes is studied by ab initio calculations. Cooperative effects are observed when Li...N(C) and Li...pi bonds coexist in the same complex. These effects are analyzed in terms of geometric, energetic and electron charge density properties of the complexes. The cooperative effects are larger in thclse complexes with shorter intermolecular distances than in those with the longest ones. The electron density at the lithium bond critical points can be regarded as a good descriptor of the degree of cooperative effects. An excellent linear correlation can be obtained between the cooperative energies and the calculated spin-spin coupling constants across the lithium bonds.

• 出版日期2014-4