Electronegativity and Bader's bond critical point

✍ Scribed by Sanchita Hati; Dipankar Datta

• Book ID: 102880741
• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 521 KB
• Volume: 13
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540130716

✦ Synopsis

Abstract

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.