Repozytorium
Wyszukaj
Kolekcje
Inne
Charge-density distribution in sodium bis(4-nitrophenyl)phosphate.
Autorzy
Rok wydania
2014
Czasopismo
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Numer woluminu
B70
Strony
723-731
DOI
10.1107/S2052520614010439
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The electron-density distribution in sodium bis(4-nitrophenyl)phosphate has been analyzed using the multipole refinement of X-ray diffraction data and of theoretical density-functional theory (DFT) calculations. The ester P-O bonds are particularly long and their topological parameters (density at the bond critical point, Laplacian) are lower than for other P-O bonds. Some disagreement between the experimental and theoretical charges of atoms constituting the nitro groups has been observed and the possible reasons are discussed. Weak polarization effects produced by sodium cations may be observed within the phosphate fragment; they are more manifest in the case of the nitro groups.
Adres publiczny
Podobne publikacje
Charge-density distribution in potassium dihydrogen phosphoglycolate - a comparison of phosphate and phosphonate groups.
Mermer Adrian, Starynowicz Przemysław
Charge density distribution and theoretical analysis of low and high energy phosphate esters.
Mermer Adrian, Lis Tadeusz, Starynowicz Przemysław
Charge density distribution in aminomethylphosphonic acid.
Janicki Rafał, Starynowicz Przemysław