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Chemical shifts calculation in a CNDO framework. I. Formulation and analysis of the model
Author(s) -
Riera Josep M.,
Mariné Josep
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250410
Subject(s) - cndo/2 , sign (mathematics) , wave function , chemical shift , function (biology) , chemistry , computational chemistry , term (time) , thermodynamics , mathematics , statistical physics , physics , molecule , quantum mechanics , mathematical analysis , organic chemistry , evolutionary biology , biology
Expressions for the second‐row nuclei chemical shifts calculation using a CNDO‐SCF wave function are outlined. In collating it with the Pugmire and Grant's equations, a term with a changed sign appears. Both sets of equations are applied to a study of carbon‐13 chemical shifts in alkanes down to C 7 ; results are interpreted with aid of the Lindeman–Adams' empirical equation. Expressions proposed are confirmed for an excellent agreement with experimental data.