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
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页数:14
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