Repozytorium
Wyszukaj
Kolekcje
Inne
Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into GdIII—OH2 bonding.
Autorzy
Rok wydania
2020
Czasopismo
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Numer woluminu
76
Strony
572-580
DOI
10.1107/s2052520620006903
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The experimental charge-density distribution in [Gd(H2O)9](CF3SO3)3 has been analysed and compared with the theoretical density functional theory calculations. Although the Gd—OH2 bonds are mainly ionic, a covalent contribution is detectable when inspecting both the topological parameters of these bonds and the natural bond orbital results. This contribution originates from small electron transfer from the lone pairs of oxygen atoms to empty 5d and 6s spin orbitals of Gd3+.
Słowa kluczowe
charge-density distribution, covalence, electronic structure, lanthanides
Adres publiczny
Podobne publikacje
Charge density distribution in aminomethylphosphonic acid.
Janicki Rafał, Starynowicz Przemysław
Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O.
Kinzhybalo Vasyl V., Mermer Adrian, Lis Tadeusz, Starynowicz Przemysław
Multi-temperature study of potassium uridine-5'-monophosphate : electron density distribution and anharmonic motion modelling.
Jarzembska Katarzyna N., Ślepokura Katarzyna, Kamiński Radosław, Gutmann Matthias J., Dominiak Paulina M., Woźniak Krzysztof