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Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA)

Tadeusz Wieckowski ; Department of Chemistry, University of Warsaw, 02093 Warsaw, ul. Pasteura 1, . Poland
Tadeusz M. Krygowski ; Department of Chemistry, University of Warsaw, 02093 Warsaw, ul. Pasteura 1, . Poland

Puni tekst: engleski, pdf (4 MB) str. 5-14 preuzimanja: 121* citiraj
APA 6th Edition
Wieckowski, T. i Krygowski, T.M. (1985). Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA). Croatica Chemica Acta, 58 (1), 5-14. Preuzeto s https://hrcak.srce.hr/177735
MLA 8th Edition
Wieckowski, Tadeusz i Tadeusz M. Krygowski. "Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA)." Croatica Chemica Acta, vol. 58, br. 1, 1985, str. 5-14. https://hrcak.srce.hr/177735. Citirano 06.03.2021.
Chicago 17th Edition
Wieckowski, Tadeusz i Tadeusz M. Krygowski. "Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA)." Croatica Chemica Acta 58, br. 1 (1985): 5-14. https://hrcak.srce.hr/177735
Harvard
Wieckowski, T., i Krygowski, T.M. (1985). 'Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA)', Croatica Chemica Acta, 58(1), str. 5-14. Preuzeto s: https://hrcak.srce.hr/177735 (Datum pristupa: 06.03.2021.)
Vancouver
Wieckowski T, Krygowski TM. Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA). Croatica Chemica Acta [Internet]. 1985 [pristupljeno 06.03.2021.];58(1):5-14. Dostupno na: https://hrcak.srce.hr/177735
IEEE
T. Wieckowski i T.M. Krygowski, "Crystallographic Studies and Physico-Chemical Properties of n-Electron Compounds. Part II. Crystal and Molecular Structure of 2,4-Dinitrobenzoic Acid (DNBA)", Croatica Chemica Acta, vol.58, br. 1, str. 5-14, 1985. [Online]. Dostupno na: https://hrcak.srce.hr/177735. [Citirano: 06.03.2021.]

Sažetak
The crystal structure of the title compound has been determined
by single-crystal X-ray diffraction studies from 1043 reflections.
The crystals are monoclinic with a = 6.2150(7)A b = 14.393(2)
A, and c = 9.487(1)A, fJ = 97.175(9)°,space group Pž-f c, and Z = 4.
The structure was solved by direct methods and refined by fullmatrix
least-squares to a final R = 0.050. The molecule are paired by hydrogen bonding between the carboxy-groups (O-H ... O 2.656(3)A), the two halves of the dimer being related by a centre of symmetry. It was found that the planes of the two carboxy-groups in the dimer are separated by a distance 0.113A. The significant difference between (leooHvalues for para substituted benzoic acids with a-electron withdrawing and -releasing substituents, 1.4(1)°,was found.
The Lippincott-Schroeder model-" was applied to describe the properties of the H-bridge in DNBA and six other, accurately
determined, crystal structures of para-substituted benzoic acids.
The amplitudes of internal motion of the substituents are estimated in terms of the Dunitz and White model.

Hrčak ID: 177735

URI
https://hrcak.srce.hr/177735

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