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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-D66D-5 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-D66E-3
Genre: Journal Article

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 Creators:
Bühl, Michael1, Author           
Thiel, Walter1, Author           
Fleischer, U.2, Author
Kutzelnigg, W.2, Author
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              
2Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 1995-01-031994-08-101995-03-01
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/j100012a021
 Degree: -

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Title: The Journal of Physical Chemistry
  Abbreviation : J. Phys. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 99 (12) Sequence Number: - Start / End Page: 4000 - 4007 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_3