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Updated: Aug 8, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its
Yuehong Wang1, Xiaoyan Li1, Yanli Zeng1
1College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
Abstract:
The π-hole of triphosphorus hydride (P3H3) and its derivatives Z3X3 (Z = P, As; X = H, F, Cl, Br) was discovered and analyzed. MP2/aug-cc-pVDZ calculations were performed on the π-hole interactions in the HCN...Z3X3 complexes and the mutual influence between π-hole interactions and the hydrogen bond in the HCN...HCN...Z3X3 and HCN...Z3X3...HCN complexes studied. The π-hole interaction belongs to the typical closed-shell noncovalent interaction. The linear relationship was found between the most positive electrostatic potential of the π-hole (VS,max) and the interaction energy. Moreover, the VS,max of the π-hole was also found to be linearly correlated to the electrostatic energy term, indicating the important contribution of the electrostatic energy term to the π-hole interaction. There is positive cooperativity between the π-hole interaction and the hydrogen bond in the termolecular complexes. The π-hole interaction has a greater influence on the hydrogen bond than vice versa. The mutual enhancing effect between the π-hole interaction and the hydrogen bond in the HCN...HCN...Z3X3 complexes is greater than that in the HCN...Z3X3...HCN complexes.
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