Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers.

Abstract

In this study, we worked at the CCSD/aug-cc-pVTZ level to obtain the conformers of glycine in its neutral and zwitterionic forms in the gas and water phases. We then computed the NMR properties (spin-spin coupling constants and nuclear magnetic shieldings) at the SOPPA/aug-cc-pVTZ-J level. We attempt to elucidate the apparent discrepancy arising from two previous works by Valverde et al. [J. Chem. Phys., 2018, 148, 024305] and Caputo and Provasi [Sci, 2021, 3, 41]. Our optimized structures align with previous theoretical predictions, although some geometries were not found. Additionally, our results suggest that in the gas phase the Δ ¹J(O,C) = ¹J(O_cis,C_O) - ¹J(O_trans,C_O) is positive when the acid group is in the trans conformation and negative in the cis conformation; however, this trend is not well reproduced in water. From magnetic shielding calculations, we cannot distinguish between an O-H in the cis or trans conformation.