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

Autor:	Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Henry Chermette, Christophe Morell
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	electron polarisation conceptual DFT reactivity/selectivity descriptors chemical bonding Organic chemistry QD241-441
Zdroj:	Molecules, Vol 26, Iss 20, p 6218 (2021)
Druh dokumentu:	article
ISSN:	26206218 1420-3049
DOI:	10.3390/molecules26206218
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/9209f730009a465492ff0311739e5f87 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF