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

Facelli Julio C. | Zendy; Grant David M. | Zendy; Bouman Thomas D. | Zendy; Hansen Aage E. | Zendy

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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.

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