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Nuclear Magnetic Shielding in Molecules: Hydrogen Molecule
The Journal of Chemical Physics, 1960A method for calculating the nuclear magnetic shielding in molecules has been developed using valencebond or LCAO type molecular orbitals. The perturbation of the molecular wave function due to a steady magnetic field is derived by solving the first-order perturbation equation.
S. K. Sinha, A. Mukherji
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Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
Journal of Chemical Theory and Computation, 2014A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are optimized for calculating nuclear magnetic shielding constants. For the elements H-Ar, these are computationally more efficient than the previously proposed general contracted pcS-n basis sets, and the new basis sets are extended to also include the elements K-Kr.
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Nuclear Magnetic Shieldings and Molecular Structure
1993Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in 29 papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science ...
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Nuclear magnetic shielding of fluorine in the fluorides of the elements
Journal of the Chemical Society, Dalton Transactions, 1975Nuclear magnetic shielding parameters for the (spin-paired) binary fluoride molecules and ions vary periodically with the atomic number of the central atom. The diamagnetic term σd has been calculated by Flygare's method, and experimental values of σp for 17 binary fluorides have been obtained from spin-rotation interaction constants (with Ramsey's and
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Nuclear magnetic shielding density
The Journal of Physical Chemistry, 1979Cynthia J. Jameson, A. D. Buckingham
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Nuclear Magnetic Moments and NMR Measurements of Shielding
2016Gas phase experiments are applied together with the calculations of shielding in small molecules for the accurate determination of nuclear magnetic moments. The determination is possible due to the comparison of NMR experiments performed for the proton and another nucleus present in the same molecule.
Karol Jackowski, Piotr Garbacz
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Asymmetry in the nuclear magnetic shielding tensor
Molecular Physics, 1971A.D. Buckingham, S.M. Malm
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Nuclear magnetic shielding of gallium compounds
Journal of Magnetic Resonance (1969), 1981J Kodweiss +6 more
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F19 Nuclear Magnetic Shielding in Fluoronaphthalenes
The Journal of Chemical Physics, 1957Taro Isobe, Kan Inukai, Kazuo Ito
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Nuclear Magnetic Shieldings and Molecular Structure
Zeitschrift für Physikalische Chemie, 1995openaire +2 more sources