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- W2018252162 abstract "A comprehensive investigation of selenium chemical shift tensors is presented. Experimentally determined chemical shift tensors were obtained from solid-state 77Se NMR spectra for several organic, organometallic, or inorganic selenium-containing compounds. The first reported indirect spin−spin coupling between selenium and chlorine is observed for Ph2SeCl2 where 1J(77Se,35Cl)iso is 110 Hz. Selenium magnetic shielding tensors were calculated for all of the molecules investigated using zeroth-order regular approximation density functional theory, ZORA DFT. The computations provide the orientations of the chemical shift tensors, as well as a test of the theory for calculating the magnetic shielding interaction for heavier elements. The ZORA DFT calculations were performed with nonrelativistic, scalar relativistic, and scalar with spin−orbit relativistic levels of theory. Relativistic contributions to the magnetic shielding tensor were found to be significant for (NH4)2WSe4 and of less importance for organoselenium, organophosphine selenide, and inorganic selenium compounds containing lighter elements." @default.
- W2018252162 created "2016-06-24" @default.
- W2018252162 creator A5039113643 @default.
- W2018252162 creator A5058851361 @default.
- W2018252162 creator A5076467046 @default.
- W2018252162 date "2006-11-23" @default.
- W2018252162 modified "2023-09-23" @default.
- W2018252162 title "A Combined Experimental and Quantum Chemistry Study of Selenium Chemical Shift Tensors" @default.
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