A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs Articles uri icon

authors

  • Sanchez-Sanz, G
  • Alkorta, I
  • TRUJILLO DEL VALLE, CRISTINA
  • Elguero, J

publication date

  • August 2012

start page

  • 6548

end page

  • 6556

issue

  • 32

volume

  • 68

International Standard Serial Number (ISSN)

  • 0040-4020

Electronic International Standard Serial Number (EISSN)

  • 1464-5416

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.