Four‐component relativistic DFT calculations of 77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium‐sized organoselenium molecules

A versatile high‐accuracy computational scheme for the ⁷⁷Se 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.