Magnetic properties and aromaticity of o-, m-, and p-benzyne |
| |
| Authors: | De Proft Frank von Ragué Schleyer Paul van Lenthe Joop H Stahl Frank Geerlings Paul |
| |
| Institution: | Eenheid Algemene Chemie, Vrije Universiteit Brussel Faculteit Wetenschappen, Pleinlaan 2, 1050 Brussel, Belgium. |
| |
| Abstract: | The relative aromaticities of the three singlet benzyne isomers, 1,2-, 1,3-, and 1,4-didehydrobenzenes have been evaluated with a series of aromaticity indicators, including magnetic susceptibility anisotropies and exaltations, nucleus-independent chemical shifts (NICS), and aromatic stabilization energies (all evaluated at the DFT level), as well as valence-bond Pauling resonance energies. Most of the criteria point to the o-benzyne
|
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
