ChemInform Abstract: NMR Studies of Bond Orders in Heteroaromatic Systems

Autor:	Sever Sternhell, Jill E. Gready, Paul M. Hatton
Rok vydání:	2010
Předmět:	Coupling constant chemistry.chemical_compound Degree (graph theory) Chemistry Computational chemistry Heteroatom Organic chemistry Aromaticity General Medicine Bond alternation Bond order Measure (mathematics) Methyl group
Zdroj:	ChemInform. 23
ISSN:	0931-7597
Popis:	Fifty-seven values for the ortho-benzylic coupling constant 4JMeCCH (henceforth denoted as 4JOB) were obtained for a variety of heteroaromatic systems. It was shown that a good correlation exists between 4JOB when the methyl group is not α to the heteroatom and the SCF-MO bond order. This method can therefore be used as an experimental means of determining bond orders in heteroaromatic systems. An examination of bond alternation in thirteen heteroaromatic systems has given a measure of relative “degree of aromaticity” for a larger number of systems than previously reported by any single method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::04f86ad55128e47d5c8be226c60475e9 https://doi.org/10.1002/chin.199250040 Zobrazit plný text záznamu Plný text