Application of the electron density force to chemical reactivity

被引：14

作者：

Morell, Christophe ^{[1
]}

Ayers, Paul W. ^{[2
]}

Grand, Andre ^{[1
]}

Chermette, Henry ^{[3
,4
]}

机构：

[1] CEA Grenoble, CEA UJF, INAC, SCIB,LAN,UMR E 3, F-38054 Grenoble 9, France

[2] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

[3] Univ Lyon 1, UCBL, F-69622 Villeurbanne, France

[4] CNRS, UMR Sci Analyt Chim Phys Theor 5180, F-69622 Villeurbanne, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 20期

关键词：

WOODWARD-HOFFMANN RULES; FUNCTIONAL THEORY; DUAL DESCRIPTOR; FUKUI FUNCTION; VARIATIONAL-PRINCIPLES; INTERNAL-STRESSES; CONCEPTUAL DFT; LOCAL HARDNESS; PERSPECTIVE; MOLECULES;

D O I：

10.1039/c0cp02083d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper the concept of force experienced by the electron density is applied to chemical reactivity. The force is based upon the gradient of a local chemical potential. Closely related concepts such as force field lines and local electron flux are defined to provide insight in chemical reactivity. The time evolution of a molecular site density is also proposed. From the divergence of the force, the nucleophilic and electrophilic behaviour of atomic sites are characterized. Finally, the relations between the force and local conceptual DFT descriptors are also given.

引用

页码：9601 / 9608

页数：8

共 50 条

[21] Density functional theory, chemical reactivity, and the Fukui functions
Pucci, R.
Angilella, G. G. N.
FOUNDATIONS OF CHEMISTRY, 2022, 24 (01) : 59 - 71
[22] The electron density decay length effect on surface reactivity
Aballe, L.
Barinov, A.
Stojic, N.
Binggeli, N.
Mentes, T. O.
Locatelli, A.
Kiskinova, M.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (01)
[23] Electron density and desulfurization reactivity of organic sulfur compounds
Te, M
Fairbridge, C
Ring, Z
JOURNAL OF THE JAPAN PETROLEUM INSTITUTE, 2002, 45 (01) : 53 - 54
[24] Chemical reactivity in the framework of pair density functional theories
Otero, Nicolas
Mandado, Marcos
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (13) : 1240 - 1251
[25] Reactivity in solid state and electron deformation density determinations
Krüger, C
Angermund, K
Bartkowska, B
Bruckmann, J
Claus, KH
Kuhnigk, J
Lutz, F
Ortmann, I
INTERMOLECULAR INTERACTIONS, 1998, : 135 - 154
[26] Density functional theory, chemical reactivity, and the Fukui functions
R. Pucci
G. G. N. Angilella
Foundations of Chemistry, 2022, 24 : 59 - 71
[27] Applications of Density Functional Theory to Chemical Reactivity Preface
Putz, Mihai V.
Mingos, D. Michael P.
APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO CHEMICAL REACTIVITY, 2012, 149 : V - VII
[28] Force-activated reactivity switch in a bimolecular chemical reaction
Garcia-Manyes S.
Liang J.
Szoszkiewicz R.
Kuo T.-L.
Fernández J.M.
Nature Chemistry, 2009, 1 (3) : 236 - 242
[29] Application of the semilocalized approach to chemical reactivity of butadiene
Gineityte, V
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 680 (1-3): : 199 - 210
[30] QUANTUM-CHEMICAL AND EXPERIMENTAL APPROACH TO THE PREDICTION OF REACTIVITY OF ORGANIC-COMPOUNDS WITH THE EXCESSIVE ELECTRON-DENSITY
TODRES, ZV
ZHURNAL FIZICHESKOI KHIMII, 1988, 62 (01): : 1 - 13

← 1 2 3 4 5 →