Rovibrational and temperature effects in theoretical studies of NMR parameters

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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.
Original languageEnglish
Title of host publicationGas Phase NMR
EditorsKarol Jackowski, Michal Jaszuński
Number of pages49
PublisherRoyal Society of Chemistry
Publication date2016
ISBN (Print)978-1-78262-161-4
ISBN (Electronic)978-1-78262-381-6
Publication statusPublished - 2016
SeriesNew Developments in NMR

ID: 144751167