Calculation of 29Si Chemical Shifts Using a Density-Functional Based Tight-Binding Scheme

Marc Milbradt, Heinrich Marsmann, Thomas Heine, Gotthard Seifert, Thomas Frauenheim

Research output: Chapter in Book/Report/Conference proceedingChapter

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Abstract

The shielding constants δ for 29Si, and from it the chemical shifts δ, are calculated for a series of silicon compounds using the IGLO-DFTB method (Individual Gauge for Localized Orbitals, Density-Functional based Tight-Binding). The calculated values of silanes SinH2n+2 (n = 1-5), methylsilanes HnSi(CH3)4-n, and phenylsilanes HnSi(C6H5)4-n (n = 1-3), are compared with DFT calculations and experimental values. Geometries have been optimized using the DFTB method. Calculated geometries are in good agreement with experiment. Calculated chemical shifts correlate quite well with experimental values. After an empirical correction, the chemical shifts for silanes and methylsilanes obtained by DFTB are equivalent to those of DFT calculations. The rms errors with respect to experiment are 4.3 ppm for silanes, 6 ppm for methylsilanes and 6.8 ppm for phenylsilanes.

Original languageEnglish
Title of host publicationOrganosilicon Chemistry Set
Subtitle of host publicationFrom Molecules to Materials
Publisherwiley
Pages324-328
Number of pages5
ISBN (Electronic)9783527620777
ISBN (Print)9783527323470
DOIs
Publication statusPublished - 2008 Jun 10

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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    Milbradt, M., Marsmann, H., Heine, T., Seifert, G., & Frauenheim, T. (2008). Calculation of 29Si Chemical Shifts Using a Density-Functional Based Tight-Binding Scheme. In Organosilicon Chemistry Set: From Molecules to Materials (pp. 324-328). wiley. https://doi.org/10.1002/9783527620777.ch54d