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 |
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