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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
Weichen Meng1, Wenqing Xue1, Wenzuo Li1
1The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
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.
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