Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the 
GIAO-SCF, and the GIAO-MP2 Methods

Bühl, Michael; Thiel, Walter; Fleischer, U.; Kutzelnigg, W.

doi:10.1021/j100012a021

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Ab Initio Computation of ⁷⁷Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods

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Bühl, M., Thiel, W., Fleischer, U., & Kutzelnigg, W. (1995). Ab Initio Computation of ⁷⁷Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods. The Journal of Physical Chemistry, 99(12), 4000-4007. doi:10.1021/j100012a021.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-D66D-5

Abstract

Ab initio geometries and Se NMR chemical shifts have been computed for Me₂Se, H₂Se, MeHSe, EtSeH, Se(SiH₃, SeF₄, SeF₆, SeOF₂, H₂CSe, Me₂CSe, SeCO, CSe₂, and selenophene (C₄H₄Se). The mean absolute deviations from experimental δ(⁷⁷Se) data are 97, 76, and 78 ppm at the IGLO-SCF/II//Expt., GIAO-SCF, and GIAO-MP2/962+(d)//MP2/962(d) levels, respectively, over a range of 2800 ppm. For selenium chemical shift calculations, diffuse functions have to be included in the basis set in order to describe the Se lone pairs properly, which provide the largest localized valence MO contributions to each Se shielding. A δ(⁷⁷Se) value of ca. −40 ppm is predicted for gaseous EtSeH. Both SCF and MP2 methods fail to reproduce the δ(⁷⁷Se) chemical shift of Se₄²⁺ which requires a multireference description.