Properties and Spectroscopies

1 Computational Modelling of the Solvent-Solute Effect on NMR Molecular Parameters by a Polarizable Continuum Model 

The purpose of this chapter is to present an overview of the computational methods that are utilized to study solvation phenomena in NMR spectroscopy. We limit the review to first-principle (ab initio) calculations, and concentrate on the most widespread solvation model the polarizable continuum model (PCM), which has been largely described in the previous chapter of this book. 

Continuum Solvation Models in Chemical Physics From Theory to Applications Edited by B. Mennucci and R. Cammi 2007 John Wiley Sons, Ltd. ISBN 978-0-470-02938-1 

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. 

Before dealing with solvent effects on the NMR parameters we will briefly present the basic nonrelativistic quantum theory of the NMR parameters, as first derived by Ramsey [7,8], 

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