Nuclear magnetic resonance, shielding

R. Cheeseman, G. W. Trucks, T. A. Keith and M. J. Frisch, A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors, /. Chem. Phys., 104, 5497(1996). 

Malkin, V. G., Malkina, 0. L., Casida, M. E., Salahub, D. R., 1994, Nuclear Magnetic Resonance Shielding Tensors Calculated With a Sum-Over-States Density Functional Perturbation Theory , J. Am. Chem. Soc., 116, 5898. 

Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors... 

J.R. Cheeseman, G.W. Trucks, T.A. Keith, M.J. Frisch, A comparison of models for calculating nuclear magnetic resonance shielding tensors, J. Chem. Phys. 104 (1996) 5497. 

J. Kongsted, K. Ruud, Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants, Chem. Phys. Lett. 451 (2008) 226. 

Taft, R.W., Price, E., Fox, I.R., Lewis, I.C, Andersen, K.K. and Davis, G.T. (1963a). Fluorine Nuclear Magnetic Resonance Shielding in meto-Substituted Fluorobenzenes. The Effect of Solvent on the Inductive Order. J.Am.Chem.Soc., 85,709-724. 

R.W. Taft et al.. Fluorine Nuclear Magnetic Resonance Shielding in p-substituted Fluorobenzenes. The Influence of Structure and Solvent on Resonance Effects, J. Am. Chem. Soc., 1963, 85, 3146. 

S. R A. Sauer, On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding, J. Chem. Theory Comput. 4 (2008) 267 A. Mogelhoj, K. Aidas, K. V. Mikkelsen, S. P. A. Sauer, J. Kongsted, Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics, J. Chem. Phys. 130 (2009) 134508. 

Question 5.1. Place a toy ship into a bathtub. Does the water level rise now the toy ship or does sink Is the force of gravity shielded by the surrounding liquid, for instance similar as the magnetic field in nuclear magnetic resonance (shielding effect) In nuclear magnetic resonance, the field is not really shielded, but rather overlaid. 

R 7 P.J. Wilson, Density Functional Theory and Its Application to Nuclear Magnetic Resonance Shielding Constants , p. 117 R 8 G. Lancelot and F. Paquet, NMR Studies of Lac Operator and Lac... 

R374 P. E. Hoggan, How Specific Exponential Type Orbitals Recently Became a Viable Basis Set Choice in Nuclear Magnetic Resonance Shielding Tensor Calculation , arXivv.org, e-Print Archive, Quantum Physics, 26 Oct 2010, 1-23, arxiv 1010.5425vl [quant-ph], Avail. URL http //aps.arxiv.org/PS cache/arxi v/ pdf/1010/1010.5425vl. pdf. 

Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH---0 hydrogen-bonded complexes of simple organic molecules ... 

Bohmaim JA, Weinhold F, Farrar TC (1997) Natural chemical shielding analysis or nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations. J Chem Phys 107 1173-1184... 

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. /. Chem. Phys., 136 (2012) 014108. 

L. Visscher. Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors. Adv. Quantum Chem., 48 (2005) 369-381. 

The KS potential of conventional functionals doesn t show the correct — 1/r asymptotic decay and thus anions are often unbound and few virtual bound KS orbitals are present. On the other hand in EXX methods the asymptotic decay is correctly reproduced and Rydberg series of virtual orbitals are present in the KS spectrum, which allows a correct description of Time-Dependent DFT (TD-DFT) excitation energies and a better evaluation nuclear magnetic resonance shielding constants ... 

A. E. Hansen and T. D. Bouman,/. Chem. Phys., 91,3552 (1989). Calculation, Display and Analysis of the Nature of Nonsymmetric Nuclear Magnetic Resonance Shielding Tensors Application to Three-Membered Rings. 

Use of Locally Dense Basis Sets for Nuclear Magnetic Resonance Shielding Calculations. 

Kestutis, A., Mikkelsen, K. V, Stephan, P. A. (2008). Sauer On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding. J. Chem. Theory Comput 4,267-277. 

Finally, we briefly mention a study that examined relativistic effects on the nuclear magnetic resonance shielding of FX pC = F, Cl, Br, I, and At)... 

A number of static perturbations arise from internal interactions or fields, which are neglected in the nonrelativistic Born-Oppenheimer electronic Hamiltonian. The relativistic correction terms of the Breit-Pauli Hamiltonian are considered as perturbations in nonrelativistic quantum chemistry, including Darwin corrections, the mass-velocity correction, and spin-orbit and spin-spin interactions. Some properties, such as nuclear magnetic resonance shielding tensors and shielding polarizabilities, are computed from perturbation operators that involve both internal and external fields. 

Keal, T. W., 8c Tozer, D. J. (2003). The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations. Journal of Chemical Physics, 119, 3015. 

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