Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds

被引：4

作者：

Menant, Sebastien ^{[1
]}

Guegan, Frederic ^{[2
]}

Tognetti, Vincent ^{[3
]}

Merzoud, Lynda ^{[1
]}

Joubert, Laurent ^{[3
]}

Chermette, Henry ^{[1
]}

Morell, Christophe ^{[1
]}

机构：

[1] Univ Lyon, Inst Sci Analyt, UMR 5280, CNRS, 5 Rue Doua, F-69100 Villeurbanne, France

[2] Univ Poitiers, IC2MP UMR 7285, CNRS, 4 Rue Michel Brunet TSA, F-86073 Poitiers 9, France

[3] Univ Rouen, COBRA UMR 6014, FR 3038, INSA Rouen,CNRS, 1 Rue Tesniere, F-76821 Mont St Aignan, France

来源：

MOLECULES | 2021年 / 26卷 / 20期

关键词：

electron polarisation; conceptual DFT; reactivity/selectivity descriptors; chemical bonding; FUNCTIONAL THEORY; RESPONSE KERNEL; CONCEPTUAL DFT; ELECTRONEGATIVITIES; REACTIVITY; CHEMISTRY; ATOMS;

D O I：

10.3390/molecules26206218

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article, polarisation temperature is used as a principal index to describe how electronic effects propagate in halogeno-alkanes and halogeno-alkenes. It is found that as chain length increases, polarisation temperature decreases. As expected, polarisation is much larger for alkenes than for alkanes. Finally, the polarisation mode of the carbon-fluorine bond is found to be quite different and might explain the unusual reactivity of fluoride compounds.</p>

引用

页数：14

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