Abstract The calculations of nuclear magnetic resonance data by quantum chemistry methods and comparison with experimental data have been widely used to determine the configurations of complex natural products. Taking the teaching of nuclear magnetic resonance as an example, the specific application of quantum chemistry calculations in the teaching of the spectra analysis of organic compounds is introduced. Calculating the chemical shift values of proton nuclear magnetic resonance spectroscopy and carbon nuclear magnetic resonance spectroscopy can assist in the analysis of molecular structures and help students have a more intuitive understanding of the distribution of electrons and the chemical environment of atomic nuclei. It is helpful to students to better understand the nature of nuclear magnetic resonance and effectively improve students’ interests and enthusiasm for learning of nuclear magnetic resonance. Meanwhile, it is also helpful to students to better understand the application of quantum chemical calculations in nuclear magnetic resonance, understand the cutting-edge methods of chemical research, broaden students’ horizons, and cultivate students’ ability to solve practical problems.
LIN Bin, SUN Shi-Tao, HAO Jin-Le. Application of Quantum Chemistry Calculations in the Teaching Process of Nuclear Magnetic Resonance of Organic Compounds[J]. Chinese Journal of Chemical Education, 2022, 43(22): 107-111.
