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

György Schultz, A. Szabados, G. Tarczay, Károly Zauer

Research output: Contribution to journalArticle

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
Publication statusPublished - 1999

Fingerprint

Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
Gases
Electrons
vapor phases
rings
Bond length
Benzene
elongation
Elongation
benzene
1,2,4,5-tetracyanobenzene

Keywords

  • 1,2,4,5-tetracyanobenzene
  • Ab initio
  • Electron diffraction
  • Molecular structure

ASJC Scopus subject areas

  • Structural Biology
  • Chemistry(all)

Cite this

Molecular Structure of 1,2,4,5-Tetracyanobenzene from Gas-Phase Electron Diffraction and Theoretical Calculations. / Schultz, György; Szabados, A.; Tarczay, G.; Zauer, Károly.

In: Structural Chemistry, Vol. 10, No. 2, 1999, p. 149-155.

Research output: Contribution to journalArticle

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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 {\AA}, C-C(N) 1.429 ± 0.003 {\AA}, C≡N 1.161 ± 0.002 {\AA}, LCipso-Cortho-Cipso 118.0 ± 0.4°. Cipso-Cipso- C(N) 120.8 ± 0.3°.",
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AU - Szabados, A.

AU - Tarczay, G.

AU - Zauer, Károly

PY - 1999

Y1 - 1999

N2 - 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°.

AB - 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°.

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KW - Electron diffraction

KW - Molecular structure

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