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Analysis of the IGLO bond contributions to the 13 C shielding tensors in the local bond frame

1987; Wiley; Volume: 31; Issue: 1 Linguagem: Inglês

10.1002/qua.560310106

1097-461X

Julio C. Facelli, David M. Grant, Josef Michl,

Advanced NMR Techniques and Applications

Abstract A new method is presented to analyze the IGLO (individual gauge for localized orbitals) bond contributions in 13 C chemical shielding. The IGLO bond contributions calculated in the molecular frame are rotated to a local bond frame, in which one component is selected along the bond. This procedure removes the explicit angular dependence of the IGLO bond contributions and allows a comparison of the bond contributions in different molecules. The results provide a new method to study the electronic basis of shielding interactions. The problems associated with the multiple gauge origins used in the IGLO method are discussed in their relationship to the bond contribution analysis.