Structure and bonding in someS-methylsulfonium halides

Autor:	D. B. Chesnut
Rok vydání:	2005
Předmět:	Crystallography Chemistry Computational chemistry Covalent bond Structure (category theory) Halide Ionic bonding Density functional theory General Chemistry Nmr data Electron localization function Gas phase
Zdroj:	Heteroatom Chemistry. 16:263-270
ISSN:	1098-1071 1042-7163
DOI:	10.1002/hc.20087
Popis:	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. © 2005 Wiley Periodicals, Inc. 16:263–270, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20087
Databáze:	OpenAIRE
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