Abstract:
The equilibrium structures of cisplatin and transplatin were optimized, and their 1H, 15N, and 195Pt NMR chemical shifts were evaluated at both non-relativistic and fully relativistic four-component levels. Reliable correlations with experimental data were achieved at the DFT level with taking into account relativistic effects in calculations of both geometrical parameters and NMR chemical shifts.
Citation:
V. A. Semenov, Yu. Yu. Rusakov, D. O. Samultsev, L. B. Krivdin, “Geometries and NMR properties of cisplatin and transplatin revisited at the four-component relativistic level”, Mendeleev Commun., 29:3 (2019), 315–317
Linking options:
https://www.mathnet.ru/eng/mendc1508
https://www.mathnet.ru/eng/mendc/v29/i3/p315
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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
Joyce H. C. e Silva, Hélio F. Dos Santos, Diego F. S. Paschoal, “Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets”, Magnetochemistry, 7:11 (2021), 148
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
Leonid B. Krivdin, “Computational NMR of heavy nuclei involving 109Ag, 113Cd, 119Sn, 125Te, 195Pt, 199Hg, 205Tl, and 207Pb”, Russian Chem. Reviews, 90:9 (2021), 1166–1212
A. V. Severin, Ia. A. Berezin, M. A. Orlova, T. P. Trofimova, A. Yu. Lupatov, A. V. Egorov, V. M. Pleshakov, “Sorption of bismuth(iii) and its chloride complexes with 2-aminopyrimidine cation on hydroxyapatite of various textures”, Russ Chem Bull, 69:4 (2020), 665
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
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