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Ionization energy correlations for alkyl‐substirured chromophores
Author(s) -
Hochmann P.,
Mcglynn S. P.,
Findley G. L.
Publication year - 2009
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.560220717
Subject(s) - chromophore , ionization , alkyl , ionization energy , chemistry , computational chemistry , chemical physics , atomic physics , physics , photochemistry , organic chemistry , ion
A correlation algorithm for ionization potentials of alkylated molecules is presented and tested. This algorithm treats the situation in which the chromophore X is held constant while the substituent S is varied, it provides an expression for the ionization potential as a function of substituent molecular parameters, and it gives a faithful representation of the experiment. A very concise derivation of the correlative equations is also presented. This derivation follows from the imposition of specified model assumptions upon the superposition of Koopmans' theorem and the antisymmetrized molecular spin‐orbital approximation.