Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Theoretical Study of Metal NMR Chemical Shifts. Selenium Compounds
Hiroshi NakatsujiTakuji HigashiojiManabu Sugimoto
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1993 Volume 66 Issue 11 Pages 3235-3240

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Abstract

The 77Se chemical shifts of nine selenium compounds, SeRR′ (R, R′ = H, Me, Et, Ph, SiH3, GeH3), are theoretically investigated by ab initio Hartree–Fock/finite perturbation method. The calculated values agree well with the experimental values. The Se chemical shift is dominated by the Se valence 4p AO contribution to the paramagnetic term, and shows a parallelism with the 4p-hole population and the net charge of the central Se atom. The Se chemical shift moves downfield as an increase of the hole in the 4p orbitals, and therefore, as an increase in the electron-withdrawing ability of the ligands attached to the selenium atom.

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© 1993 The Chemical Society of Japan
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