Ab initio calculations of the 29Si NMR chemical shifts of simple silicon compounds

• Autorzy: Cypryk M.
• Języki publikacji: EN

Abstrakty

EN

Two methods of (29) Si NMR calculations, GIAO-HF and GIAO-B3LYP /6-311+G(2d,p) were compared for a series of simple silicon compounds. The (29) Si isotropic chemical shifts obtained by both methods are in reasonable agreement with the experi-ment, although the GIAO-HF method predicts the chemical shifts slightly more precisely. The accuracy is generally worse than that reported for (13)C chemical shifts calculations.

Słowa kluczowe

EN

NMR; silicon; ab initio calculation

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 1999
• Tom: Vol. 47, No. 1
• Strony: 33--40
• Opis fizyczny: Bibliogr. 15 poz.

Twórcy

autor

Cypryk M.

• Centre of Molecular and Macromolecular Studies, Polish Acadmy of Sciences, Sienkiewicza 112, 90-363 Łódź (Centrum Badań Molekularnych i Makromolekularnych PAN)