A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs |
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| Authors: | Goar Sánchez-Sanz Ibon Alkorta Cristina Trujillo José Elguero |
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| Institution: | 1. Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain;2. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Química, Universidad Carlos III, Avda. de la Universidad 30, E-28911 Leganés, Madrid, Spain |
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| Abstract: | This work reports the theoretical study of the aromaticity of a series of carbocycles (benzene, cyclohexane, bent and planar cyclooctatetraene) and heterocycles (pyridine, furan, thiophene, pyrrole) and their didehydro forms (arynes and hetarynes). As aromaticity probe Schleyer's NICS were used and represented in two 3D isosurfaces of the electron density. The spatial 3D representation of the NICS is shown to be a powerful tool to visualize the aromaticity (or its absence) of different molecules. |
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