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A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes

Barnett, S.A. and Johnston, Andrea and Florence, A.J. and Price, Sarah L. and Tocherr, Derek A. (2008) A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes. Crystal Growth and Design, 8 (1). pp. 24-36. ISSN 1528-7483

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Abstract

Experimental and computational searches for the crystal structures of the five commercially available isomers of dichloronitrobenzene and 3,4-dinitrochlorobenzene were performed to assess the relationship between functional group interactions and steric requirements in determining the solid forms. Experimentally, this resulted in the first crystal structure determination of 2,4-dichloronitrobenzene, two solvates of 3,4-dichloronitrobenzene and one of 3,4-dinitrochlorobenzene. Additionally, low temperature redeterminations of the crystal structures were obtained for 2,5-dichloronitrobenzene, 3,4-dichloronitrobenzene, and both the β- and γ-forms of 3,4-dinitrochlorobenzene. The searches for energetically feasible structures of each of these compounds showed a wide variety of distributions leading to varying degrees of clarity of prediction of the solid state behavior. These range from 2,3-dichloronitrobenzene, which only adopts the crystal structure that was clearly the most thermodynamically stable of all five isomers, through complex systems, which show a range of low energy minima indicating possible polymorphism and solvate formation, to 2,4-dichloronitrobenzene, which can conformationally distort and adopts a complicated Z′ = 2 crystal structure.

Item type: Article
ID code: 13146
Keywords: chloronitrobenzenes, crystalline state, crystal structures, Therapeutics. Pharmacology, Pharmacy and materia medica, Microbiology, Materials Science(all), Chemistry(all), Condensed Matter Physics
Subjects: Medicine > Therapeutics. Pharmacology
Medicine > Pharmacy and materia medica
Science > Microbiology
Department: Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Related URLs:
    Depositing user: Ms Ann Barker-Myles
    Date Deposited: 05 Oct 2009 14:10
    Last modified: 28 Mar 2014 05:09
    URI: http://strathprints.strath.ac.uk/id/eprint/13146

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