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Four‐component relativistic DFT calculations of 77 Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium‐sized organoselenium molecules
Author(s) -
Rusakov Yury Yu.,
Krivdin Leonid B.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23993
Subject(s) - component (thermodynamics) , chemical shift , gateway (web page) , scheme (mathematics) , molecule , chemistry , computational chemistry , physics , computer science , quantum mechanics , mathematics , organic chemistry , mathematical analysis , world wide web
A versatile high‐accuracy computational scheme for the 77 Se nuclear magnetic resonance (NMR) chemical shifts of the medium‐sized organoselenium compounds is suggested within a framework of a full four‐component relativistic density functional theory (DFT). The main accuracy factors (DFT functionals, relativistic geometry, vibrational corrections, and solvent effects) are addressed. The best result is achieved with NMR‐oriented KT2 functional of Keal–Tozer characterized by a fairly small error of only 30 ppm for the span of about 1700 ppm (<2%). © 2015 Wiley Periodicals, Inc.