Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Article Abstract:
Nuclear magnetic resonance (NMR) shielding and indirect spin-spin coupling constants have been determined using ab initio methods. The use of ab initio methods allows for the level of accuracy to be known from the level of calculation. The errors can be estimated while a comparison with experimental results is not required to assess the quality of results. The NMR parameters can then be deduced through theoretical computations in ideal conditions along with information found in the wave function.
Publication Name: Chemical Reviews
Subject: Chemistry
ISSN: 0009-2665
Year: 1999
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The stability of cyclodextrin complexes in solution
Article Abstract:
The nature of cyclodextrins and the sources of cyclodextrin complex stability were investigated. Cylodextrins were found to function as one-site ligands in which the site is the wider rim of the cavity, possess one or more binding sites, and an energetic balance between maximal inclusion determines the structure of the complex. The relief of the conformational strain hypothesis was proven as a contributing driving force for cyclodextrin complex formation.
Publication Name: Chemical Reviews
Subject: Chemistry
ISSN: 0009-2665
Year: 1997
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