title: Four-component relativistic DFT calculations of (77) Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules.
abstract: 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%).
authors.affiliation: A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, Irkutsk, 664033, Russia.
authors.forename: Yury Yu
authors.initials: YY
authors.lastname: Rusakov
authors.affiliation: A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, Irkutsk, 664033, Russia.
authors.forename: Leonid B
authors.initials: LB
authors.lastname: Krivdin
keywords: 77Se NMR; chemical shift; gauge including atomic orbitals-four-component relativistic density functional theory; organoselenium compounds; relativistic effects