Repozytorium
Wyszukaj
Kolekcje
Inne
Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O.
Autorzy
Rok wydania
2013
Czasopismo
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Numer woluminu
B69
Strony
344-355
DOI
10.1107/S2052519213017442
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have \bar 3m (D3d) symmetry. Analysis of the charge distribution (experimental and theoretically calculated) shows that the charges of the P atoms are lower than in phosphates and phosphonates, whereas the O charges are similar. Values of both ρc and ∇(2)ρc suggest that the P-P bond is a weak covalent one, while the P-O one is polarized covalent, with topological parameters similar to those of P-O bonds in phosphates or phosphonates. Theoretical calculations show that the hypodiphosphate anion is relatively insensitive to its coordination environment; this is brought about by the vicinity of cationic P atoms. The localization and delocalization indices have been computed and discussed.
Słowa kluczowe
charge density distribution, density functional calculations, hypodiphosphate, lithium.
Adres publiczny
Podobne publikacje
Charge density distribution in aminomethylphosphonic acid.
Janicki Rafał, Starynowicz Przemysław
Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into GdIII—OH2 bonding.
Janicki Rafał, Starynowicz Przemysław
Density functional study of the H3N-Cl2 system - the importance of Hartree-Fock exchange in density functional methods.
Latajka Zdzisław, Berski Sławomir