Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR

Abstract

Due to its high sensitivity and resolution, the heteronuclear single quantum correlation (HSQC) experiment is widely used for nuclear magnetic resonance (NMR)-based structural elucidation and research on solution state macromolecules. However, optimizing instrument settings and experimental parameters in the HSQC experiments can be troublesome due to the complexity of the pulse sequence. In this work, we simulated HSQC spectra based on a quantum model. Through theoretical derivation and numerical calculation, the density matrix evolution of a two-spin ensemble with spin 1/2 (IS) was obtained after each pulse, which was then combined with the two-dimensional NMR sampling method to achieve spectral simulation of the HSQC experiment. For validation, the HSQC spectrum of ethanol was simulated. The simulation of HSQC experiment will be beneficial for spectrum prediction, and guide HSQC experimental setup to improve spectral quality.

Keywords

• liquid-state nuclear magnetic resonance
• heteronuclear single quantum correlation (hsqc)
• quantum chemical calculation
• nuclear magnetic resonance simulation