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Context <p>Pnictogen bonding offers tunable noncovalent interactions but remains underexplored. This work elucidates the electronic structure and tunability of pnictogen bonding in YH₃ and X–YH₃ (X = O, S; Y = N, P, As) systems. Complexes are stabilized primarily by <i>σ</i>-hole-driven electrostatic interactions, with the Lewis basicity decreasing as NH₃ &gt; PH₃ &gt; AsH₃. Electron-withdrawing O/S substituents enhance <i>σ</i>-holes and strengthen bonding. Dispersion becomes significant for P/As systems, and SNH₃···NH₃ exhibits near-covalent character from strong charge transfer. Interaction energies range from −0.95 to −13.42&#xa0;kcal·mol<sup>−1</sup>. Pnictogen bonding is highly tunable via central atom and substituent effects.</p> Methods <p>Calculations used ωB97XD/aug-cc-pVTZ in Gaussian 09. Interaction energies were BSSE-corrected. Electrostatic potential maps, AIM, NCI, NBO, and EDA analyses were performed using Multiwfn, VMD, NBO 5.0, and GAMESS.</p>

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Electronic structure and tunability of pnictogen bonds in YH 3 and X–YH 3 (X = O, S; Y = N, P, As) systems

  • 期刊论文

  • 发表日期：

    2026年4月21日

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  • Weichen Meng,
  • Wenqing Xue,
  • Wenzuo li,
  • Shaoli Liu

摘要

Context

Pnictogen bonding offers tunable noncovalent interactions but remains underexplored. This work elucidates the electronic structure and tunability of pnictogen bonding in YH₃ and X–YH₃ (X = O, S; Y = N, P, As) systems. Complexes are stabilized primarily by σ-hole-driven electrostatic interactions, with the Lewis basicity decreasing as NH₃ > PH₃ > AsH₃. Electron-withdrawing O/S substituents enhance σ-holes and strengthen bonding. Dispersion becomes significant for P/As systems, and SNH₃···NH₃ exhibits near-covalent character from strong charge transfer. Interaction energies range from −0.95 to −13.42 kcal·mol−1. Pnictogen bonding is highly tunable via central atom and substituent effects.

Methods

Calculations used ωB97XD/aug-cc-pVTZ in Gaussian 09. Interaction energies were BSSE-corrected. Electrostatic potential maps, AIM, NCI, NBO, and EDA analyses were performed using Multiwfn, VMD, NBO 5.0, and GAMESS.