ISSN:
1432-2234
Schlagwort(e):
Chemical shift anisotropy
;
Highly strained compounds
;
Quantum chemical calculation of shielding tensors
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The solid state 13C NMR spectra of bicyclo[1.1.0]butane and [1.1.1]propellane have been measured at low temperature. The orientation of the principal axes of the chemical shielding tensor have been determined with ab initio calculations based on the IGLO (Individual Gauge for Localized Orbitals) method when they are not determined by symmetry. Excellent agreement is obtained between the calculated and experimental principal values of the shielding tensor when basis sets containing polarization functions are used. In most cases the agreement is such that the calculated values are within the experimental error.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00527667
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