Abstract:
The equilibrium structures of ferrous(II), cobalt(III) and nickel(II) bisglycinates were optimized at the DFT level using eight functionals, and their 1H, 13C, 15N and 17O NMR chemical shifts were evaluated at both non-relativistic and four-component relativistic levels. Essential deshielding relativistic corrections were observed for nitrogen and oxygen, while they were found to be small for carbons and protons. Solvent corrections for chemical shifts noticeably increased with the dielectric constant of a solvent for nitrogen and carbon, and they were negligibly small for protons.
Keywords:
relativistic effects, ferrous, cobalt and nickel bisglycinates, NMR chemical shifts, DFT.
Citation:
V. A. Semenov, D. O. Samultsev, L. B. Krivdin, “Four-component relativistic computational NMR study of ferrous, cobalt and nickel bisglycinates”, Mendeleev Commun., 30:4 (2020), 476–478
Linking options:
https://www.mathnet.ru/eng/mendc1228
https://www.mathnet.ru/eng/mendc/v30/i4/p476
This publication is cited in the following 3 articles:
Matheus G. R. Gomes, Andréa L. F. De Souza, Hélio F. Dos Santos, Wagner B. De Almeida, Diego F. S. Paschoal, “Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift”, Magnetochemistry, 9:7 (2023), 172
Dmitry O. Samultsev, Valentin A. Semenov, Leonid B. Krivdin, “Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium”, Magnetic Reson in Chemistry, 60:4 (2022), 463
I. Yu. Titov, V. S. Stroylov, P. V. Rusina, I. Svitanko, “Preliminary modelling as the first stage of targeted organic synthesis”, Russian Chem. Reviews, 90:7 (2021), 831–867
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