Evidence map›Paper›PMID 42012539›Full record

ArticleJournal of molecular modeling2026

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

Weichen Meng, Wenqing Xue, Wenzuo Li, Shaoli Liu

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

4 authors.

Weichen MengThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
Wenqing XueThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
Wenzuo LiThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China.
Shaoli LiuThe Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People's Republic of China. liushaoli6984@sina.com.

Funding

National Natural Science Foundation of China 21803052Natural Science Foundation of Shandong Province ZR2018LB017
6 · The paper itself

Abstract

contextPnictogen 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

methodsCalculations 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.

Indexed as

Noncovalent interactionsPnictogen bondsTunable interactionsσ-hole interaction

Identifiers

PMID42012539

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