Aromaticity and the electron localization function, ELF

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Show simple item record Fuentealba, Patricio 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:
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.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

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