Activation of Dinitrogen with a Superalkali Species, Li3F2

作者：Park Heejune; Meloni Giovanni^*

来源：ChemPhysChem, 2018, 19(3): 256-260.

DOI：10.1002/cphc.201701232

• bond order
• computational chemistry
• N-2 activation
• N-2 fixation
• superalkali

The capability of the superalkali Li3F2 to activate dinitrogen (N-2) is presented. The (Li3F2)nN(2) clusters (n= 1-6) were investigated first at the MP2/6-311+ G(3d2f, 2df, 2p)//B3LYP/6311G( 2d, d, p) level of theory. Clusters up to n= 4 were also optimized through the CBS-QB3 composite model. The complete dissociation of N-2 was confirmed through visualized molecular orbitals and bond order calculation. The N@N bond is weakened by the addition of Li3F2 superalkali units. The enthalpy of atomization (Delta H-at(0)degrees) and formation (Delta H-at(0)degrees) charge flows (Delta q), binding energies, and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated to help explain the N-2 activation.

• 出版日期2018-2-5