An isodesmic reaction based approach to aromaticity of a large spectrum of molecules

dc.contributor.author	Suresh, C H
dc.contributor.author	Koga, N
dc.date.accessioned	2016-01-18T08:19:48Z
dc.date.available	2016-01-18T08:19:48Z
dc.date.issued	2006
dc.identifier.citation	Chemical Physical Letters 419(4-6):550-556;26 Feb 2006	en_US
dc.identifier.issn	0009-2614
dc.identifier.uri	http://ir.niist.res.in:8080/jspui/handle/123456789/2194
dc.description.abstract	A new thermodynamic scale of aromaticity is devised for a large spectrum of organic molecules using isodesmic reactions. The present scale named E-aroma quantifies aromaticity as the average stabilization of a conjugated bond in a cyclic/extended cyclic conjugated system as compared to a matching linear conjugated one. The E-aroma values showed good agreement with the HOMA, NICS0, NICS1, MESP, and ASE indices of aromaticity. E-aroma scale offers an easy way to compare the aromaticity of molecules in different categories to that of benzene.	en_US
dc.language.iso	en	en_US
dc.publisher	Elsevier	en_US
dc.subject	Independent chemical shifts	en_US
dc.subject	Stabilization energies	en_US
dc.subject	Electron delocalization	en_US
dc.subject	Benzenoid hydrocarbons	en_US
dc.subject	Perturbation theory	en_US
dc.subject	Antiaromaticity	en_US
dc.title	An isodesmic reaction based approach to aromaticity of a large spectrum of molecules	en_US
dc.type	Article	en_US