Molecular Structure of 1,2,4,5-Tetracyanobenzene from Gas-Phase Electron Diffraction and Theoretical Calculations

György Schultz, Ágnes Szabados, György Tarczay, Károly Zauer

Research output: Article

6 Citations (Scopus)

Abstract

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°.

Original languageEnglish
Pages (from-to)149-155
Number of pages7
JournalStructural Chemistry
Volume10
Issue number2
DOIs
Publication statusPublished - jan. 1 1999

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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