Gas Phase NMR
Chapter 7: Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters
Published:09 Feb 2016
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.