Average local ionization energy: A review.
The average local ionization energy I(r) is the energy necessary to remove an electron from the point r in the space of a system. Its lowest values reveal the locations of the least tightly-held electrons, and thus the favored sites for reaction with electrophiles or radicals. In this paper, we review the definition of I(r) and some of its key properties. Apart from its relevance to reactive behavior, I(r) has an important role in several fundamental areas, including atomic shell structure, electronegativity and local polarizability and hardness. All of these aspects of I(r) are discussed.
Politzer
Peter
P
CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, USA. ppolitze@uno.edu
Murray
Jane S
JS
Bulat
Felipe A
FA
D004583:Electrons; D006244:Hardness; D007477:Ions; D008958:Models, Molecular; D013816:Thermodynamics
D007477:Ions
Phys Rev A. 1996 May;53(5):3117-3121
9913251
J Phys Chem A. 2009 Feb 19;113(7):1384-9
19170562
J Mol Model. 2005 Sep;11(4-5):258-64
15889290
J Chem Theory Comput. 2008 Feb;4(2):286-96
26620660
J Chem Phys. 2007 Apr 14;126(14):144108
17444702
J Chem Phys. 2008 Mar 14;128(10):104110
18345880
Nano Lett. 2008 Sep;8(9):2814-8
18698728
J Mol Model. 2005 Feb;11(1):1-7
15490284
Adv Cancer Res. 1955;3:117-69
13248740
Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 1999 Oct;60(4 Pt B):4545-50
11970311
Phys Rev A. 1994 Apr;49(4):2421-2431
9910514
Proc Natl Acad Sci U S A. 1984 Dec;81(24):8028-31
6595675
Phys Rev A. 1992 Jan 1;45(1):101-126
9906704
J Org Chem. 2001 Oct 19;66(21):6919-25
11597210
Chem Rev. 1999 Jul 14;99(7):1787-1800
11849010