Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.
Chem Commun (Camb)
; 52(10): 2091-4, 2016 Feb 04.
Article
em En
| MEDLINE
| ID: mdl-26690503
ABSTRACT
Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na9[Ln(W5O18)2] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scattering spectra. The combined experimental and theoretical approach sheds new light on the sensitivity of the electronic structure of the Tb(III) ground and excited states to small structural distortions from axial symmetry, thus revealing the subtle relationship between molecular geometry and magnetic properties of the two isostructural species that comprise the sample.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chem Commun (Camb)
Assunto da revista:
QUIMICA
Ano de publicação:
2016
Tipo de documento:
Article