Activation of Dinitrogen with a Superalkali Species, Li3 F2
| Autor: | Heejune Park, Giovanni Meloni |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010405 organic chemistry
Band gap Chemistry Binding energy 010402 general chemistry 01 natural sciences Bond order Atomic and Molecular Physics and Optics Dissociation (chemistry) 0104 chemical sciences N2 Fixation Enthalpy of atomization Crystallography Computational chemistry Molecular orbital Physical and Theoretical Chemistry HOMO/LUMO |
| Zdroj: | ChemPhysChem. 19:256-260 |
| ISSN: | 1439-4235 |
| DOI: | 10.1002/cphc.201701232 |
| Popis: | The capability of the superalkali Li3 F2 to activate dinitrogen (N2 ) is presented. The (Li3 F2 )nN2 clusters (n=1-6) were investigated first at the MP2/6-311+G(3d2f,2df,2p)//B3LYP/6-311G(2d,d,p) level of theory. Clusters up to n=4 were also optimized through the CBS-QB3 composite model. The complete dissociation of N2 was confirmed through visualized molecular orbitals and bond order calculation. The N-N bond is weakened by the addition of Li3 F2 superalkali units. The enthalpy of atomization ΔatH0∘ and formation (ΔfH0∘ ), charge flows (Δq), binding energies, and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated to help explain the N2 activation. |
| Databáze: | OpenAIRE |
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