Structure and bonding in some S-methylsulfonium halides

✍ Scribed by D. B. Chesnut

• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 180 KB
• Volume: 16
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/hc.20087

✦ Synopsis

Density functional theory (DFT) calculations have been carried out at the B3LYP 6-311+G(d,p) level to characterize the geometric and electronic characteristics of a series of S-methylsulfonium halides that possess unusual molecular structures. Atoms-in-molecules (AIM), electron localization function (ELF)

, and NMR data support the idea that the binding in these gas phase species is predominately ionic with some small degree of covalent bonding.