ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A new method is presented to analyze the IGLO (individual gauge for localized orbitals) bond contributions in 13C 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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560310106
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