Nuclear magnetic resonance shielding constants

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. 

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. 

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... 

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. 

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 ... 

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. 

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

Vaara, J., Pyykko> P. (2003). Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He-Rn A way to absolute nuclear magnetic resonance shielding scales. Journal of Chemical Physics, 118, 2973. 

Autschbach and co-workers have presented a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors. This approach was based on the frozen-density embedding scheme within density-functional theory and was an extension of a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors. The method was particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. According to this method, the computationally expensive response calculation had to be performed only for the subsystem of interest. As an example, the authors have demonstrated the results for methylmercury halides which exhibited an exceptionally large shift of the V(Hg,C) upon coordination of dimethylsulfoxide solvent molecules. 

Nuclear magnetic resonance spectroscopy gives precise information on complexation in solution. Equilibrium is rapidly established on an NMR time scale, hence only an average spectrum is observed and it is difficult to determine the spectrum of a pure complex. When complexation of a sugar or polyol with a diamagnetic ion occurs, all of the signals shift downfield. Equation (11.1) allows the variation of the shielding constant Ao- of the proton to be calculated when the nucleus is subjected to an electric field E whose projection on the C-H bond is... 

Relativistic Computation of NMR Shieldings and Spin-Spin Coupling Constants J. Autschbach, T. Ziegler in Encyclopedia of Nuclear Magnetic Resonance, Vol. 9 (Eds. D. M. Grant, R. K. Harris) Wiley, Chichester 2002. 

Nuclear Magnetic Resonance Spectra. The shielding constant a for a given nucleus within a molecule in solution is generally expressed (62) as ... 

This appendix is designed for those who want to double-check whether the final formulas for the shielding and coupling constants in the nuclear magnetic resonance (NMR) are indeed valid (Chapter 12). 

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