Supporting the assignment of NMR spectra with variable-temperature experiments

Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful tools in analytical chemistry. An important step in the analysis of NMR data is the assignment of resonance frequencies to the corresponding atoms in the molecule being investigated. The traditional approach considers the spectrum's characteristic parameters: chemical shift values, internuclear couplings, and peak intensities. In this paper, we show how to support the process of assigning a series of spectra of similar organic compounds by using temperature coefficients, that is, the rates of change in chemical shift values associated with given changes in temperature. The assignment of products of reactions between anthracene and chalcone derivatives is supported by the temperature coefficients (TCs). While chemical shifts and multiplet patterns are not characteristic, the TCs resolve this ambiguity. image