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A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings
Author(s) -
Facelli Julio C.,
Grant David M.,
Bouman Thomas D.,
Hansen Aage E.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110104
Subject(s) - atomic orbital , chemistry , molecular orbital , series (stratigraphy) , computational chemistry , gaussian orbital , ab initio , physics , molecule , nuclear physics , electron , paleontology , organic chemistry , biology
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.