Influence of Intermolecular Interactions on Nuclear Magnetic Shielding Constans of OCS

• Autorzy: Jackowski K. , Les A. , Makulski W. , Wozniak K.
• Języki publikacji: EN

Abstrakty

EN

The gauge-included atomic orbital (GIAO) method has been applied within the coupled Hartree-Fock (CHF) approximation to compute 13C, 17Oand 33SNMRchemical shifts for solid OCS. Increasing clusters of OCS molecules taken out of crystal lattice have been used in an additive approximation to estimate the effect of intermolecular interactions on shielding of the carbon, oxygen and sulphur nuclei. There is a very good agreement achieved for NMR chemical shifts between the results of calculations and experimental measurements obtained for 13C and also some discrepancies for 17Oand 33S nuclei, probably due to deficiency of ab-initio calculations (lack of electron correlation). The results reveal that the 33S NMR signal of OCS is strongly dependent on intermolecular interactions.

Słowa kluczowe

EN

13C; 17 O and 33S NMR spectroscopy; nuclear magnetic shielding; GIAO-CHF calculations; intermolecular interactions; solid OCS structure

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 4
• Strony: 575--580
• Opis fizyczny: Bibliogr. 28 poz., rys.

Twórcy

autor

Jackowski K.

• Department of Chemistry, Warsaw University, ul. Pasteura 1, 02 093 Warszawa, Poland

autor

Les A.

• Department of Chemistry, Warsaw University, ul. Pasteura 1, 02 093 Warszawa, Poland

autor

Makulski W.

• Department of Chemistry, Warsaw University, ul. Pasteura 1, 02 093 Warszawa, Poland

autor

Wozniak K.

• Department of Chemistry, Warsaw University, ul. Pasteura 1, 02 093 Warszawa, Poland

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