Exchange interactions and theoretical analysis of (31)P NMR spectra in VO(HPO(4)).0.5H(2)O

Sébastien Petit; Serguei A Borshch; Vincent Robert

doi:10.1021/ic035437x

Exchange interactions and theoretical analysis of (31)P NMR spectra in VO(HPO(4)).0.5H(2)O

Inorg Chem. 2004 Jul 12;43(14):4210-5. doi: 10.1021/ic035437x.

Authors

Sébastien Petit¹, Serguei A Borshch, Vincent Robert

Affiliation

¹ Laboratoire de Chimie, UMR 5182, CNRS-Ecole Normale Supérieure de Lyon, 46, allée d'Italie, 69364 Lyon Cedex 07, France.

PMID: 15236532
DOI: 10.1021/ic035437x

Abstract

Based on combined DFT/broken symmetry approach, a theoretical analysis of the exchange interactions in the VO(HPO(4)).0.5H(2)O solid is performed. Depending on the crystallographic structures reported in the literature, two very different spin models are formulated. In addition, a complete fit of the temperature-dependent (31)P NMR chemical shift is performed to determine exchange and hyperfine constants. The magnetic models used in the fit are those obtained by our theoretical calculations. The comparison between the calculated and fitted exchange constants confirms the adequacy of an isolated dimer model and rules out the alternating antiferromagnetic chain model for VO(HPO(4)).0.5H(2)O.