Performance of DFT for29Si NMR chemical shifts of silanes

Thomas Heine, Annick Goursot, Gotthard Seifert, Jacques Weber

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Abstract

The predictive power of DFT, HF, and MP2 29Si NMR chemical shift calculations for silane molecules, including fluoro- and methylsilanes (SinH2n+2 (n = 1, ..., 5), SinF2n+2 (n = 1, ..., 3), and SiHmX4-m (X = F, CH3)) is compared. A systematic accumulation of error proportional to the number of hydrogen neighbors to silicon sites is observed for DFT for all applied exchange-correlation functionals, whereas MP2 is not affected by this problem. A proposed empirical correction scheme for DFT provides excellent agreement with experiment with any exchange-correlation functional employed in this study.

Original languageEnglish
Pages (from-to)620-626
Number of pages7
JournalJournal of Physical Chemistry A
Volume105
Issue number3
Publication statusPublished - 2001 Jan 25

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Heine, T., Goursot, A., Seifert, G., & Weber, J. (2001). Performance of DFT for29Si NMR chemical shifts of silanes. Journal of Physical Chemistry A, 105(3), 620-626.