Molecular structure of 4,4′-dinitrobiphenyl in the gaseous state

• Published in: Journal of molecular structure 1992-02, Vol.265 (3), p.329-336
• Main Authors: Levit, P.B., Belyakov, A.V., Tselinskii, I.V., Vilkov, L.V., Shlyapochnikov, V.A.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Exact sciences and technology; Interatomic distances and angles; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/0022-2860(92)80110-4

The molecular structure 4,4′ -dinitrobiphenyl has been studied by gas-phase electron diffraction. The following geometrical parameters are obtained, assuming D 2 symmetry for the molecule as a whole (distances, r a, are given in Å and angles, ∠ α, in degrees. The numbers in parentheses are standard deviation values): r(CC) av = 1.400(2); ▪CC ▪ = 1.497(9); r(CN) = 1.477(6); r(NO) = 1.222(2); r(CH) av = 1.090(6); ∠CNO = 117.3(2); ∠C2C3C4 = 117.2(4); ∠C3C4C5 = 123.6(5); the angle between the planes of the two phenyl rings, 50.4 (1.7); the torsional angle of nitro groups, −25.0 (1.6). The results are compared with structural data for 4,4′-dinitrobiphenyl in the solid state and with data for molecules of related structure.