NDLI: Nature of the $Xe^{VI}−N$ Bonds in $F_{6}XeNCCH_{3}$ and $F_{6}Xe(NCCH_{3})_{2}$ and the Stereochemical Activity of Their Xenon Valence Electron Lone Pairs

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Nature of the $Xe^{VI}−N$ Bonds in $F_{6}XeNCCH_{3}$ and $F_{6}Xe(NCCH_{3})_{2}$ and the Stereochemical Activity of Their Xenon Valence Electron Lone Pairs

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Nature of the $Xe^{VI}−N$ Bonds in $F_{6}XeNCCH_{3}$ and $F_{6}Xe(NCCH_{3})_{2}$ and the Stereochemical Activity of Their Xenon Valence Electron Lone Pairs

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Mercier, Hélène P. A. Haner, Jamie Schrobilgen, Gary J. Matsumoto, Kazuhiko
Description	Author Affiliation: Haner J ( Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada.); Matsumoto K ( Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada.); Mercier HP ( Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada.); Schrobilgen GJ ( Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada. schrobil@mcmaster.ca.)
Abstract	The recently reported syntheses and X-ray crystal structures of the highly endothermic compounds $F_{6}XeNCCH_{3}$ and $F_{6}Xe(NCCH_{3})_{2}⋅CH_{3}CN$ provide the first, albeit weakly covalent, $Xe^{VI}−N$ bonds. The $XeF_{6}$ unit of $F_{6}XeNCCH_{3}$ possesses distorted octahedral $(C_{3v})$ symmetry similar to gas-phase $XeF_{6},$ whereas the $XeF_{6}$ unit of $F_{6}Xe(NCCH_{3})_{2}⋅CH_{3}CN$ possesses $C_{2v}$ symmetry. Herein, the natural bond orbital (NBO), atoms in molecules (AIM), electron localization function (ELF), and molecular electrostatic potential surface (MEPS) analyses show that the Xe valence electron lone pairs (VELPs) of both compounds are stereochemically active. The Xe VELPS are diffuse and ineffectively screen their Xe cores so that the Xe VELP positions correspond to the most electrophilic regions of the MEPS, which enables the opposing N VELP of $CH_{3}CN$ to coordinate to this region. These bonds are predominantly electrostatic in nature and are interpreted as σ-hole interactions.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	14
Volume Number	22
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2016-03-24
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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