Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene |
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| Authors: | M Merced Montero-Campillo Jesús Rodríguez-Otero E M Cabaleiro-Lago |
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| Institution: | (1) Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n., 15782 Santiago de Compostela, Spain;(2) Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain |
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| Abstract: | Methylidencyclopropabenzene (MCPB) 1 and Fulvalenes 2–4 are molecules of special interest due to the relation between structure and aromaticity. The aim of this work was to analyze
this relation and to quantify the aromaticity in 1–4 using different methods. Magnetic properties are directly related with aromaticity; here we studied the magnetic susceptibility
and the anisotropy of the magnetic susceptibility. Nucleus indepedent chemical shift (NICS) and the anisotropy of the induced
current density (ACID) were also employed. Tools of very different nature, geometric indexes HOMA and Bird, were determinated
too for 1–4. All of these measures were found to be in agreement.
Figure Both spatial NICS and ACID plot allow to show the aromaticity/antiaromaticity of a ring |
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| Keywords: | Aromaticity Fulvalenes Magnetic properties |
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