Computational study reveals a stable planar pentacoordinate nitrogen with an activated N₂ unit, suggesting new insights in main group chemistry.
Structural preference for main group compounds has always fascinated chemists. Computational discoveries have challenged some of the tenets of main group chemistry. Herein, a planar pentacoordinate nitrogen atom is presented as the global minimum (GM) of Li 4 H 3 N 2 − cluster featuring an activated N 2 unit, that is, N═N double bonded unit. Detailed quantum chemical study reveals that the GM is stabilized through electrostatic and multicentre bonding feature. Electronic structure study using adaptive natural density partitioning (AdNDP), atoms in molecules (AIM), extended transition state coupled with natural orbital for chemical valence (ETS‐NOCV) indicates strong electrostatic nature of N–Li interaction.
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Das et al. (2026) studied this question.
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