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Spin density distributions in some fluorinated radical cations
Author(s) -
Kumari Usha,
Ray N. K.
Publication year - 1973
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.560070207
Subject(s) - fluorine , chemistry , isotropy , spin (aerodynamics) , proton , spin density , electron , electron density , computational chemistry , series (stratigraphy) , density functional theory , hydrocarbon , atomic physics , thermodynamics , physics , condensed matter physics , quantum mechanics , organic chemistry , paleontology , biology
Abstract A theoretical study of π‐electron spin density distributions has been made for a series of fluoro‐substituted hydrocarbon radical cations using unrestricted Hartree‐Fock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall agreement with experiment can be passed as fairly satisfactory considering the approximate nature of the theory used. The experimental fluorine splittings can be well predicted by using a one‐parameter relationship between the isotropic fluorine splitting ( a F ) and the π‐electron spin density (ρ CC ) on the attached carbon. It has been further shown that both ρ CC and the proportionality constant ( Q eff ) in the linear relation, are fairly insensitive to the parameter choice.