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Electronegativity and Molecular Properties
Author(s) -
Bergmann D.,
Hinze Juergen
Publication year - 1996
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199601501
Subject(s) - electronegativity , chemistry , molecule , computational chemistry , affinities , formal charge , bond length , partial charge , simple (philosophy) , atoms in molecules , bond order , chemical physics , atomic physics , stereochemistry , physics , organic chemistry , philosophy , epistemology
The paradigm that the properties of the atoms determine the properties of the molecules that they form is systematically presented. To this end, three types of atomic properties are differentiated: (a) those that can be determined directly by spectroscopy, (b) those based on theoretical concepts, and (c) those that can be assigned to the atoms interacting in molecules. On the basis of the electronegativity values of the atoms, which can be determined from spectroscopic data together with the assumption that the electronegativities are equalized in bonds, partial charges of the atoms in molecules are determined. These partial charges are correlated with ESCA data and proton affinities. In addition, simple expressions are given for the reliable estimation of bond lengths, bond energies, and force constants. For corrigendum see DOI: 10.1002/anie.199607811