Low-Temperature 13C Magnetic Resonance in Solids. 5. Chemical Shielding Anisotropy of the 13CH2 Group
Publication
, Journal Article
Facelli, JC; Orendt, AM; Beeler, AJ; Solum, MS; Depke, G; Malsch, KD; Downing, JW; Murthy, PS; Grant, DM; Michl, J
Published in: Journal of the American Chemical Society
The principal values of the 13CH2 shielding tensors are reported for a series of cycloalkanes, cycloalkenes, and heterocyclic compounds. They were measured on natural abundance samples, 13C-enriched tert-butylcyclohexane-4-13C, and malononitrile. The assignment of the experimental principal values of the shielding tensor to the molecular frame was based on the results of ab initio IGLO (Individual Gauge for Localized Orbitals) calculations of the shielding tensors. A dipolar experiment in cyclobutane-1, 2-13C2 confirmed the theoretical assignments in this compound. Theoretical and experimental results show good correlation one with another in the variations of the shielding tensor. An empirical correlation of the shift component perpendicular to the CCX plane is found with the CCX angle (X = C, O, or S). © 1985, American Chemical Society. All rights reserved.
