Vanadium-51 solid-state NMR electric field gradient tensors: a DFT-embedded ion and isolated cluster study of crystalline vanadium oxides. 2006

Becky A Gee
Department of Chemistry and Biochemistry, 1 University Plaza, Long Island University, Brooklyn Campus, Brooklyn, NY 11201, USA. bgee@liu.edu

Density functional theory (DFT) calculations (6-311+G(2d,p)/B3LYP level of theory) of (51)V electric field gradient (EFG) tensor elements are performed for embedded and isolated cluster models of orthovanadates. The structural models used to calculate the EFGs of (51)V are (I) an isolated H(4)VO(4)(+) cluster, (II) an isolated H(n)VO(4)(n-3) cluster (n=number of next-neighbor cations) (III) an isolated orthovanadate anion, VO(4)(-x), and (IV) a VO(4)(-x) ion embedded in a finite point-charge array whose electrostatic potential, at the embedded ion, is equivalent to that of the infinite lattice. For models III and IV, a charge x is assigned estimating the covalence of the system. Models III and IV provide results in good agreement with the experiment. Calculations, employing the embedded and isolated VO(4)(-x) models, are used to discuss site assignments for AlVO(4). Correlations between quadrupole coupling parameters and deviations of the orthovanadate structure from ideal tetrahedral symmetry are shown.

UI MeSH Term Description Entries
D009682 Magnetic Resonance Spectroscopy Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING). In Vivo NMR Spectroscopy,MR Spectroscopy,Magnetic Resonance,NMR Spectroscopy,NMR Spectroscopy, In Vivo,Nuclear Magnetic Resonance,Spectroscopy, Magnetic Resonance,Spectroscopy, NMR,Spectroscopy, Nuclear Magnetic Resonance,Magnetic Resonance Spectroscopies,Magnetic Resonance, Nuclear,NMR Spectroscopies,Resonance Spectroscopy, Magnetic,Resonance, Magnetic,Resonance, Nuclear Magnetic,Spectroscopies, NMR,Spectroscopy, MR
D003460 Crystallization The formation of crystalline substances from solutions or melts. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Crystalline Polymorphs,Polymorphism, Crystallization,Crystal Growth,Polymorphic Crystals,Crystal, Polymorphic,Crystalline Polymorph,Crystallization Polymorphism,Crystallization Polymorphisms,Crystals, Polymorphic,Growth, Crystal,Polymorph, Crystalline,Polymorphic Crystal,Polymorphisms, Crystallization,Polymorphs, Crystalline
D014638 Vanadates Oxyvanadium ions in various states of oxidation. They act primarily as ion transport inhibitors due to their inhibition of Na(+)-, K(+)-, and Ca(+)-ATPase transport systems. They also have insulin-like action, positive inotropic action on cardiac ventricular muscle, and other metabolic effects. Decavanadate,Metavanadate,Orthovanadate,Oxyvanadium,Vanadyl,Monovanadate,Sodium Vanadate,Vanadate,Vanadate, Sodium
D014639 Vanadium A metallic element with the atomic symbol V, atomic number 23, and atomic weight 50.94. It is used in the manufacture of vanadium steel. Prolonged exposure can lead to chronic intoxication caused by absorption usually via the lungs. Vanadium-51,Vanadium 51

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