11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite
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چکیده
منابع مشابه
simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
A Solid-State 11B NMR and Computational Study of Boron Electric Field Gradient and Chemical Shift Tensors in Boronic Acids and Boronic Esters
The results of a solid-state (11)B NMR study of a series of 10 boronic acids and boronic esters with aromatic substituents are reported. Boron-11 electric field gradient (EFG) and chemical shift (CS) tensors obtained from analyses of spectra acquired in magnetic fields of 9.4 and 21.1 T are demonstrated to be useful for gaining insight into the molecular and electronic structure about the boron...
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Borosilicate zeolites have recently been studied in many aspects because they are useful in substitution of framework metal ions (to Al or Ga) and in catalyzing chemical reactions that use relatively weak acid strength. Boron shows a great extent of flexibility in coordination conversion between trigonal boron, B[3], and tetrahedral boron, B[4]. Such conversion takes place in the framework of b...
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The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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Two NMR techniques, zH MAS NMR and echo Fourier 27AI NMR, have been applied for the first time to the investigation of Bronsted sites in dehydrated hydrogen forms ofzeolites. The “AI signal of SiOHAl sites, which was “NMR-invisible” until now, yields a quadrupole coupling constant C,,= 16 MHz for the dehydrated zeolite H-ZSM-5. The values of C,, determined from the ZH MAS NMR spectra of SiODAl ...
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ژورنال
عنوان ژورنال: CrystEngComm
سال: 2013
ISSN: 1466-8033
DOI: 10.1039/c3ce41251b