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Aromaticity and the electron localization function, ELF

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

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Autor: Fuentealba, Patricio
Data: 8 juliol 2010
Resum: 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
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Cita: 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
Accés al document: http://hdl.handle.net/10256.1/1737
Llenguatge: eng
Editor: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Col·lecció: IX Girona Seminar
Drets: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
URI Drets: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Matèria: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Títol: Aromaticity and the electron localization function, ELF
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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