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We use density functional theory studies to explore the electronic structure, bonding and spectroscopic analysis of a low-valent iron (2−/1−/0) complex [(TPB)FeN 2 ] 2−/1−/0 and reveled the factor which affects the reactivity of the metal–dinitrogen moiety.

Electronic structure of iron dinitrogen complex [(TPB)FeN2]2−/1−/0: correlation to Mössbauer parameters

Electronic structure of iron dinitrogen complex [(TPB)FeN₂]^2−/1−/0: correlation to Mössbauer parameters