Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene.
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.
Montero-Campillo
M Merced
MM
Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Santiago de Compostela, Spain.
Rodríguez-Otero
Jesús
J
Cabaleiro-Lago
E M
EM
D001555:Benzene Derivatives / Q000737:chemistry*; D003517:Cyclopentanes / Q000737:chemistry*; D003521:Cyclopropanes; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
D001555:Benzene Derivatives; D003517:Cyclopentanes; D003521:Cyclopropanes; D006841:Hydrocarbons, Aromatic; C017332:fulvene; C030797:cyclopropane