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A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings

1990; Wiley; Volume: 11; Issue: 1 Linguagem: Inglês

10.1002/jcc.540110104

1096-987X

Julio C. Facelli, David M. Grant, Thomas D. Bouman, Aage E. Hansen,

Lanthanide and Transition Metal Complexes

Abstract The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine α‐substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes.