A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?

被引：9

作者：

Morell, Christophe ^{[1
]}

Herrera, Barbara ^{[2
]}

Gutierrez-Oliva, Soledad ^{[2
]}

Ceron, Maria-Luisa ^{[2
]}

Grand, Andre ^{[1
]}

Toro-Labbe, Alejandro ^{[2
]}

机构：

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

[2] Pontificia Univ Catolica Chile, Lab Quim Teor Computac QTC, Fac Quim, Santiago, Chile

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 26期

关键词：

DENSITY-FUNCTIONAL THEORY; REACTION ELECTRONIC FLUX; DUAL DESCRIPTOR; REACTION FORCE; ABSOLUTE ELECTRONEGATIVITY; EQUALIZATION PRINCIPLE; INDUCED DEAMINATION; CYTOSINE RESIDUES; ORGANIC-REACTIONS; PROTON-TRANSFER;

D O I：

10.1021/jp209955c

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, a relationship is established between three electrophilicity scales, namely, the electrophilicity index defined by Parr, Liu, and von Szentpaly; the electron affinity; and the energy of the lowest unoccupied molecular orbital (LUMO). Profiles of electrophilicity index and LUMO energies for different kinds of chemical reactions are compared to verify if they remain consistent during a whole chemical process. It appears that the electrophilicity index and the LUMO energies are linearly correlated in almost all the cases. Besides electrophilicity scales, profiles provide valuable information about the charge-transfer stage of a chemical process.

引用

页码：7074 / 7081

页数：8

共 50 条

[1] Electrophilicity and nucleophilicity scales at different DFT computational levels
Rios-Gutierrez, Mar
Saz Sousa, Alejandro
Domingo, Luis R.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023, 36 (07)
[2] Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations
Pérez, P
Toro-Labbé, A
Aizman, A
Contreras, R
JOURNAL OF ORGANIC CHEMISTRY, 2002, 67 (14): : 4747 - 4752
[3] Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes
Pérez, P
Aizman, A
Contreras, R
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (15): : 3964 - 3966
[4] Chemical organizations at different spatial scales
di Fenizio, Pietro Speroni
Dittrich, Peter
ADVANCES IN ARTIFICIAL LIFE, PROCEEDINGS, 2007, 4648 : 1 - +
[5] Contribution of different turbulent scales to mixing and reaction between unpremixed reactants
Valerio, S.
Vanni, M.
Barresi, A. A.
CHEMICAL ENGINEERING SCIENCE, 1994, 49 (24B) : 5159 - 5174
[6] UNIFORM PERCEPTUAL SCALES OF COLOR - RELATION BETWEEN MUNSELL AND SWEDISH NCS SCALES
JUDD, DB
NICKERSON, D
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1973, 63 (10) : 1280 - 1280
[7] Interaction between dynamos at different scales
Cattaneo, F
Tobias, SM
PHYSICS OF FLUIDS, 2005, 17 (12) : 1 - 6
[8] Relationships between experimental and theoretical scales of electrophilicity of 7-L-4-nitrobenzofurazans
Raissi, Hanen
Ayachi, Hajer
Mahdhaoui, F.
Ayachi, Sahbi
Boubaker, Taoufik
JOURNAL OF MOLECULAR STRUCTURE, 2021, 1224
[9] Influence of different scales of mixing in reaction crystallization
Torbacke, M
Rasmuson, ÅC
CHEMICAL ENGINEERING SCIENCE, 2001, 56 (07) : 2459 - 2473
[10] THE RELATION BETWEEN CATEGORY AND MAGNITUDE SCALES OF LOUDNESS
GALANTER, E
MESSICK, S
PSYCHOLOGICAL REVIEW, 1961, 68 (06) : 363 - 372

← 1 2 3 4 5 →