The capability of the superalkali Li_3 F_2 to activate dinitrogen (N_2) is presented. The (Li_3 F_2 )_n N_2 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 N_2 was confirmed through visualized molecular orbitals and bond order calculation. The N-N bond is weakened by the addition of Li_3 F_2 superalkali units. The enthalpy of atomization (Δ_at H_0^°) and formation (Δ_f H_0^°), charge flows (∆q), binding energies, and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are calculated to help explaining the N_2 activation.

Activation of dinitrogen (N2) with a superalkali species, Li3F2

MELONI G
2018-01-01

Abstract

The capability of the superalkali Li_3 F_2 to activate dinitrogen (N_2) is presented. The (Li_3 F_2 )_n N_2 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 N_2 was confirmed through visualized molecular orbitals and bond order calculation. The N-N bond is weakened by the addition of Li_3 F_2 superalkali units. The enthalpy of atomization (Δ_at H_0^°) and formation (Δ_f H_0^°), charge flows (∆q), binding energies, and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are calculated to help explaining the N_2 activation.
File in questo prodotto:
File Dimensione Formato  
Pubblicazione_n_63.pdf

solo utenti autorizzati

Tipologia: Documento in Post-print
Licenza: Dominio pubblico
Dimensione 649.63 kB
Formato Adobe PDF
649.63 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/120422
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 22
  • ???jsp.display-item.citation.isi??? 19
social impact