Nuclear magnetic coupling constants

Gauss, J., Stanton, J. F., 1996, Perturbative Treatment of Triple Excitations in Coupled Cluster Calculations of Nuclear Magnetic Shielding Constants , J. Chem. Phys., 104, 2574. 

Theoretical bases of continuum models including their mathematical formulation and numerical implementation have already been discussed in the previous chapter of this book. We have therefore restricted our review to the environment effects on the NMR observables, without going into the theory of continuum models. This contribution is divided into five sections. After the Introduction, the definitions of the NMR parameters are recalled in the second section. The third section is focused on methodological aspects of the calculation of the NMR parameters in continuum models. The fourth section reviews calculations of the solvent effects on the nuclear magnetic shielding constants and spin-spin coupling constants by means of continuum models, and the final section presents a survey on the perspectives of this field. 

A. Ligabue, S. P. A. Sauer, P. Lazzeretti, Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. 11. Density-functional and coupled cluster theory, J. Chem. Phys. 126 (2007) 154111. 

The nuclear quadrupole interaction often produces measurable effects in electronic, rotational, atomic and molecular beam resonance, nuclear magnetic resonance, and MOssbauer spectra. In many cases it can be directly studied by nuclear quadrupole resonance (NQR). The magnitude of interaction is expressed by the nuclear quadrupole coupling constant, e2qQ/hy which is the product of Eq. (1) and (3) expressed as a frequency. 

Slichter, C. P. Principles of Magnetic Resonance, 2nd ed. New York Springer (1978) Lucken, E. A. C. Nuclear Quadrupole Coupling Constants, New York Academic Press (1969)... 

X (i) magnetic susceptibility (ii) electronegativity (iii) nuclear quadrupole coupling constant (=e qQlh)... 

Tables 2.6 through 2.9 contain the dipole moments (2.6), nuclear quadrupole coupling constants (2.7), constants of hindered rotation (2.8) and magnetic interaction constants (2.9) of the molecules.

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