Indirect relativistic bridge and substituent effects from the 'heavy' environment on the one-bond and two-bond (13)C-(1)H spin-spin coupling constants

Magnetic Resonance in Chemistry : MRC
Irina L RusakovaLeonid B Krivdin

Abstract

Indirect relativistic bridge effect (IRBE) and indirect relativistic substituent effect (IRSE) induced by the 'heavy' environment of the IV-th, V-th and VI-th main group elements on the one-bond and geminal (13)C-(1)H spin-spin coupling constants are observed, and spin-orbit parts of these two effects were interpreted in terms of the third-order Rayleigh-Schrödinger perturbation theory. Both effects, IRBE and IRSE, rapidly increase with the total atomic charge of the substituents at the coupled carbon. The accumulation of IRSE for geminal coupling constants is not linear with respect to the number of substituents in contrast to the one-bond couplings where IRSE is an essentially additive quantity.

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Citations

May 14, 2016·The Journal of Physical Chemistry. a·Artur WodyńskiMagdalena Pecul
Jan 5, 2017·The Journal of Chemical Physics·Michał JaszuńskiKenneth Ruud
May 18, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xuan-Hao CaoKe-Qiu Chen
Aug 14, 2020·The Journal of Physical Chemistry. a·Yu Yu Rusakov, I L Rusakova

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