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Rapid empirical calculation of the first ( n or π) ionization potential of organic molecules
Author(s) -
Hanebeck W.,
Gasteiger J.
Publication year - 1993
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.540140203
Subject(s) - polarizability , ionization , electronegativity , ionization energy , chemistry , organic molecules , molecule , computational chemistry , atomic physics , electron , table (database) , atomic orbital , chemical physics , ion , physics , organic chemistry , quantum mechanics , computer science , data mining
The first ionization potential of an organic molecule containing electrons in nonbonding or π‐type molecular orbitals can rapidly be calculated using parameters describing physical and chemical effects. These parameters include effective polarizability, resonance stabilization of a cation, π‐ and σ‐charges, and electronegativity and are directly calculated from the structure of the compound. Correlation analyses with the first ionization potentials were carried out on various data sets classified into five groups to cover a wide range of organic molecules. The equations thus obtained were integrated into a system that automatically calculates the ionization potential of an organic compound from a connection table as obtained by a graphic input program. © 1993 John Wiley & Sons, Inc.