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Chapter 4

Theoretical aspects of indirect spin–spin couplings

The most important papers on the calculations of indirect spin–spin coupling constants and their applications, mainly in organic chemistry, have been reviewed. The monograph includes chapters on the compounds exhibiting rotational or conformational flexibility, through-space couplings, spin–spin couplings via pnicogen bonds and hydrogen bonds, interactions in van der Waals complexes, the calculations including relativistic effects, and finally the section on new methods, benchmark calculations and reviews. Calculation methods, basis sets, software used for the calculations, as well as the index of spin–spin couplings have been included. Altogether 101 works have been cited. The survey covers the period from June 2012 to May 2013.

Publication details


Print publication date
09 Jun 2014
Copyright year
2014
Print ISBN
978-1-84973-955-9
PDF eISBN
978-1-84973-812-5
ePub eISBN
978-1-78262-160-7