Dinitrogen complexes N₂L₂ (L = N₂, CO, CS, NO⁺, CN^-).

ABSTRACT: Quantum chemical calculations using ab initio methods and density functional theory have been carried out on the equilibrium structures and the vibrational spectra of the (valence) isoelectronic compounds N₂L₂ (L = N₂, CO, CS, NO⁺, CN^-). The molecules have a trans-periplanar arrangement of the L₂ ligands at the N₂ unit. The complexes with L = N₂, CO, NO⁺, CN^- are predicted as thermodynamically unstable for dissociation into N₂ + 2L with ΔG ²⁹⁸ value lying in between -257 kcal mol^-1 (L = NO⁺) and -73 kcal mol^-1 (L = CO), but the adduct N₂(CS)₂ is calculated as slightly stable with ΔG

SUBMITTER: Li Y 

PROVIDER: S-EPMC12919405 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature