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Chapter 7

Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters

The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin–spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero-point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.

Publication details


Print publication date
18 Feb 2016
Copyright year
2016
Print ISBN
978-1-78262-161-4
PDF eISBN
978-1-78262-381-6
ePub eISBN
978-1-78262-722-7
From the book series:
New Developments in NMR