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Electronegativity and Bader's bond critical point
Author(s) -
Hati Sanchita,
Datta Dipankar
Publication year - 1992
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.540130716
Subject(s) - electronegativity , chemistry , atom (system on chip) , atoms in molecules , molecule , ionic bonding , computational chemistry , group (periodic table) , formal charge , critical point (mathematics) , crystallography , organic chemistry , ion , mathematical analysis , mathematics , computer science , embedded system
The electronegativities () of some 36 atoms/groups (including some 6 ionic ones) X are calculated from the atomic charges in the corresponding methyl species CH 3 X that were obtained by applying Bader's theory of atoms in molecules. The numerical values of the for the various groups studied are reasonable and correlate linearly with the two existing experimental scales for group electronegativity, Inamoto's i scale and the 1 J CC (ortho‐ipso) coupling constants in the monosubstituted benzenes, to satisfactory extents. The relations between the values and some “critical properties” of the various CH 3 X molecules considered are also studied. It is suggested that in a molecule PX , r P / R where r P is the distance of Bader's critical point on the bond PX of length R from the atom P or the binding atom of the group P can be a very good measure of the electronegativity of the atom/group X . © 1992 by John Wiley & Sons, Inc.