An on-Line NMR Chemical Shift Prediction Platform Based on Density Functional Theory

Abstract

With continuing breakthroughs in computational chemistry theory and substantial improvement of computation hardware performance, great progresses have been made in recent years in first principle-based prediction of 1H and 13C chemical shifts of organic molecules. Some methods have even been gradually applied for accurate prediction in complex molecular systems. In this paper, a density functional theory-based high-precision on-line chemical shift prediction platform for organic molecules is established, which provides on-line interactive service of chemical shift prediction for molecules with a molecular weight less than 800. The platform accelerates the mapping between nuclear magnetic resonance (NMR) spectra and molecular structures, and provides a powerful tool for efficient assignment of NMR spectra and accurate analysis of organic molecular structure.

Keywords

• chemical shifts
• density functional theory
• shielding tensor