Aromaticity and the electron localization function, ELF

dc.contributor.author	Fuentealba, Patricio
dc.date.issued	2010-07-08
dc.identifier.citation	Fuentealba, P. (2010). Aromaticity and the electron localization function, ELF. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 7 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1737
dc.identifier.uri	http://hdl.handle.net/10256.1/1737
dc.description.abstract	It will be shown that the Electron Localization Function, ELF, can also be used to study the delocalization and aromatic character of a diversity of molecules. Although the analysis of the total ELF does not provide clear information about aromaticity, the separation of the function on its σ and π parts yields indeed valuable information about it. Moreover, it is possible to construct a quantitative scale of aromaticity. It is also shown that the use of the ELF to understand aromaticity is complementary to other methodologies. Applications to organic and inorganic molecules and atomic clusters demonstrate the capability of the method and the possibility of distinguish between σ , π , δ… aromaticity
dc.format.mimetype	audio/mpeg
dc.format.mimetype	video/H263
dc.language.iso	eng
dc.publisher	Universitat de Girona. Departament de Química
dc.publisher	Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries	IX Girona Seminar
dc.rights	Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject	Química quàntica -- Congressos
dc.subject	Quantum chemistry -- Congresses
dc.title	Aromaticity and the electron localization function, ELF
dc.type	info:eu-repo/semantics/lecture