1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory

J Comput Chem. 2014 Jul 5;35(18):1388-94. doi: 10.1002/jcc.23638. Epub 2014 May 23.


Calculation of NMR chemical shifts and coupling constants using quantum mechanical calculations [density functional theory (DFT)], has become a very popular tool for the determination of conformation and the assignment of stereochemistry within a molecule. We present the scaling factors (linear regression parameters) from 10 DFT methods for 10 commonly used NMR solvents using the same set of reference compounds. The results were compared with the corresponding gas-phase calculations to assess the inclusion of the polarizable continuum model for solvent effects.

Keywords: NMR spectroscopy; density functional theory; scaling factors; structure conformation; structure elucidation.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon-13 Magnetic Resonance Spectroscopy / methods*
  • Lactones / chemistry
  • Molecular Dynamics Simulation
  • Monte Carlo Method
  • Proton Magnetic Resonance Spectroscopy / methods*
  • Sesquiterpenes / chemistry
  • Solvents / chemistry*


  • Lactones
  • Sesquiterpenes
  • Solvents
  • mexicanin