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Relativistic heavy atom effect on the 31 P NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts
Author(s) -
Rusakov Yury Yu,
Rusakova Irina L.,
Krivdin Leonid B.
Publication year - 2018
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4752
Subject(s) - chemistry , chemical shift , phosphine , atom (system on chip) , density functional theory , cluster (spacecraft) , nmr spectra database , proton nmr , relativistic quantum chemistry , coupled cluster , nuclear magnetic resonance spectroscopy , computational chemistry , molecule , spectral line , atomic physics , stereochemistry , organic chemistry , physics , quantum mechanics , computer science , programming language , embedded system , catalysis
Four‐component density functional theory calculations of 31 P NMR chemical shifts have been performed for the representative series of 56 phosphine chalcogenides in order to investigate an influence of different functional groups on the heavy atom relativistic effect on the NMR chemical shifts of light phosphorous atoms (Heavy Atom on Light Atom effect). The validity of the 4‐component density functional theory approach used for the wide‐scale calculations of the phosphorous chemical shifts in a wide series of phosphine chalcogenides has been confirmed on a small series of 5 representative compounds with the aid of high‐quality coupled cluster singles and doubles calculations taking into account solvent, vibrational, and the relativistic corrections in comparison with the experiment.