authors
- Sanchez-Sanz, G
- Alkorta, I
- TRUJILLO DEL VALLE, CRISTINA
- Elguero, J
A theoretical NMR study of the structure of benzynes and some of their carbocyclic and heterocyclic analogs
Articles
Overview
published in
- TETRAHEDRON Journal
publication date
- August 2012
start page
- 6548
end page
- 6556
issue
- 32
volume
- 68
Digital Object Identifier (DOI)
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.