Author: Bagno, A.; Rastrelli, F.; Saielli, G.
Description: The purpose of this review article is to present an overview of the methods, based on NMR spectroscopy, that are utilized for studying ‘weak’ interactions, i.e. as opposed to its more widespread use in structure determination. Needless to say, any bibliographic search with such keywords as ‘NMR and solvation or hydrogen bonding’ will yield an overwhelming and intractable number of references. We have, therefore, restricted our scope to NMR methods that are more specifically targeted to such interactions, with particular emphasis on the applications of quantum chemistry to the prediction of NMR properties, with the hope of increasing the awareness of the NMR community to this rapidly developing field. Although some reviews have appeared earlier, each covered fewer specific aspects, so that we have been prompted in our effort by a genuine need for a more comprehensive coverage, in terms of both methodology and time line.
The term ‘solvation’, broadly speaking, refers to the weak, non-covalent interactions that take place whenever a molecular species (the ‘solute’) is dissolved into another molecular species forming a liquid phase (the ‘solvent’). Very often, the distinction between solute and solvent is only a conventional one, so that most if not all the phenomena that will be discussed herein would be just as well applicable to a mixture of whatever composition, as long as it forms a homogeneous liquid phase. Nonetheless, we have elected to restrict our review to phenomena that actually fall within the domain of solute–solvent interactions; however, passing mention will be provided whenever a given technique is finding application in related areas, such as studies of host–guest or enzyme–substrate binding, coordination to metal centers, intra-molecular or interionic interactions mediated by the same forces. Owing to their intrinsic and complex peculiarities, solvation in ordered phases and paramagnetic systems will also not be considered.
Subject headings: Solvent effect; Non-covalent interactions; Chemical shift; Spin–spin coupling; Computational chemistry; Intermolecular NOE; Spin–lattice relaxation; Diffusion coefficients
Publication year: 2005
Journal or book title: Progress in Nuclear Magnetic Resonance Spectroscopy
Volume: 47
Issue: 1-2
Pages: 41-93
Find the full text: https://www.sciencedirect.com/science/article/abs/pii/S0079656505000403
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