2 research outputs found
Pnicogen and hydrogen bonds: Complexes between PH3X+ and PH2X systems
The charge-assisted complexes between PH3X+ and PH2X have been analyzed. MP2/augâČ-cc-pVTZ calculations were performed and the results were supported by the Quantum Theory of Atoms in Molecules approach and the Natural Bond Orbitals method. It was found that three different configurations could be formed, i.e. those linked through a PâŻP or a PâŻX pnicogen bond and those linked through a P-HâŻP hydrogen bond. The PâŻP configurations are the most stable ones corresponding to the strongest interactions; for all complexes the PâŻP configuration exists, while the PâŻX and P-HâŻP ones are present only for some of them. Different relations between the parameters were found, especially for the PâŻP interactions where there are correlations between the PâŻP distance and the electron density at the PâŻP bond critical point (ÏPP) as well as between ÏPP and the charge transfer energy.Peer Reviewe