Magnetic properties in terms of localized quantities. XI. Fluorine compounds of first-row elements

Fleischer, Ulrich; Schindler, Michael

doi:10.1016/0301-0104(88)87213-6

Cited by 37 publications

(20 citation statements)

References 47 publications

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“…Experimental data with references are given in Table S2, which contains also the calculated NMR data obtained from GIAO calculations on mPW1PW/6-311G(3df,3pd) level. Calculations on similar sets of 19 F compounds have already been performed in the past 3,4,5,14 , but not with our chosen quantum chemical models.…”

Section:  Conversion Equationmentioning

confidence: 99%

Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR

et al. 2011

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In this contribution the preparation and structural characterization of nanoscale fluorine doped tin-oxide (SnO2:F, FTO) is described. By using a microwave assisted polyol approach, nanoparticles with different doping levels are prepared, which show narrow size distribution as measured by X-ray diffraction, electron microscopy and dynamic light scattering. They were converted into electrically conductive optically transparent films at 500 °C by a specific thermal treatment (500 °C in air followed by 250 °C in forming gas), exhibiting a specific resistivity of (1.9 × 10−1 Ω cm). Solid-state MAS NMR and 119Sn Mössbauer spectroscopy were used to study how F atoms are incorporated into the SnO2:F nanoparticles. Distance constraints were determined by 119Sn{19F} REDOR, fluorine-doping homogeneity by homonuclear dipolar recoupling experiments (SR66 2). Cross-polarization was used to investigate the immediate environment of the dopant. The experiments were supplemented by first-principles quantum-chemical calculations for possible defect site models. The combined data strongly indicate that F doping is not directly related to an increase in charge-carrier concentration, even though F atoms do occupy O vacancy sites in SnO2:F. For this study we have implemented background compensated NMR 2D pulse-sequences which reliably suppress the fluorine background originating from the NMR probe. Moreover we show that cluster calculations on the basis of the extended embedded ion method (EEIM) can be used to study the structure of diluted defects in crystalline host structures and predict NMR properties.

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Section:  Conversion Equationmentioning

confidence: 99%

Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR

et al. 2011

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“…86 Our ZPV correction for the fluorine shielding would bring the calculated result (336.2 ppm without vibrational correction) in better agreement with the experimental result of 302 ppm. 87 Results for four fluorobenzenes are also presented in Table 1. The ZPV contribution is relatively small for fluorobenzene (À1.77 ppm), o-difluorobenzene (À2.59 ppm), and m-difluorobenzene (À0.64 ppm), whereas it is considerably larger for p-difluorobenzene (À16.98 ppm).…”

Section: Fluorine Shieldingsmentioning

confidence: 99%

Zero-point vibrational contributions to fluorine shieldings in organic molecules

Åstrand

Ruud

2003

Phys. Chem. Chem. Phys.

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“…Compact representations of the J B field were presented via arrows of length proportional to the local modulus [13][14][15], employing the individual gauge for localized orbitals (IGLO) method developed by Kutzelnigg's group in Bochum [15][16][17][18][19][20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Ring current models for acetylene and ethylene molecules

Pelloni

Lazzeretti

2009

Chemical Physics

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Magnetic properties in terms of localized quantities. XI. Fluorine compounds of first-row elements

Cited by 37 publications

References 47 publications

Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR

Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR

Zero-point vibrational contributions to fluorine shieldings in organic molecules

Ring current models for acetylene and ethylene molecules

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Magnetic properties in terms of localized quantities. XI. Fluorine compounds of first-row elements

Cited by 37 publications

References 47 publications

Study on the Defect Structure of SnO2:F Nanoparticles by High-Resolution Solid-State NMR

Study on the Defect Structure of SnO2:F Nanoparticles by High-Resolution Solid-State NMR

Zero-point vibrational contributions to fluorine shieldings in organic molecules

Ring current models for acetylene and ethylene molecules

Contact Info

Product

Resources

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Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR

Study on the Defect Structure of SnO₂:F Nanoparticles by High-Resolution Solid-State NMR