The molecular structure of 1,2,4,5-tetracyanobenzene has been determined by gas-phase electron diffraction and by ab initio calculations at several levels of theory. The electron diffraction study indicates an elongation of the aromatic ring along the (H)C⋯C(H) axis, characterized by angular deformation of the benzene ring and lengthening of the (NC)C-C(CN) bonds. The following bond lengths (rg) and bond angles were obtained by electron diffraction: (C-C)ring, mean 1.406 ± 0.003 Å, C-C(N) 1.429 ± 0.003 Å, C≡N 1.161 ± 0.002 Å, LCipso-Cortho-Cipso 118.0 ± 0.4°. Cipso-Cipso- C(N) 120.8 ± 0.3°.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry