3,4‐Dinitrofurazan: Structural Nonequivalence of ortho‐Nitro Groups as a Key Feature of the Crystal Structure and Density

3,4‐Dinitrofurazan: Structural Nonequivalence of ortho‐Nitro Groups as a Key Feature of the Crystal Structure and Density Научная публикация

Журнал

ChemistrySelect
ISSN: 2365-6549

Вых. Данные

Год: 2020, Том: 5, Номер: 46, Страницы: 14543-14548 Страниц : 6 DOI: 10.1002/slct.202004020

Авторы

Suponitsky Kyrill Y. ¹ , Smol'yakov Alexander F. ¹ , Ananyev Ivan V. ^1,2 , Khakhalev Artem V. ^3,4 , Gidaspov Alexander A. ⁵ , Sheremetev Aleksei B. ⁴

Организации

1	A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russian Federation
2	G. V. Plekhanov Russian University of Economics, Stremyanny per. 36, Moscow, 117997, Russian Federation
3	Mendeleev University of Chemical Technology, Moscow, 125047 Russian Federation
4	N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, Moscow, 119991 Russian Federation
5	Samara State Technical University, Samara, 443100 Russian Federation

Being a liquid at room temperature, the crystalline form of 3,4-dinitrofurazan (DNF) has long been the subject of theoretical predictions. Its detonation performance in the solid state was calculated based on very high crystal density (1.89–2.02 g/cm3) predicted by different theoretical schemes. Using zone melting technique, we were able to grow a DNF single crystal of suitable quality for X-ray diffraction study. The experimental density was found to be 1.917 g/cm3 at 100 K, which corresponds to 1.85 g/cm3 at room temperature, that is lower than erlier predictions. We found that the ortho-nitro groups of DNF are not equivalent and behave differently upon the crystal structure formation, which was not taken into account in the theoretical estimates carried out earlier. It has now been shown that using the ΔOED-based densification approach, this “ortho-effect” can be clarified and quantified. The observed effect is probably characteristic of all polynitro compounds, where nitro groups are brought together, and should be kept in mind when constructing high density materials.

Suponitsky K.Y. , Smol'yakov A.F. , Ananyev I.V. , Khakhalev A.V. , Gidaspov A.A. , Sheremetev A.B.
3,4‐Dinitrofurazan: Structural Nonequivalence of ortho‐Nitro Groups as a Key Feature of the Crystal Structure and Density
ChemistrySelect. 2020. V.5. N46. P.14543-14548. DOI: 10.1002/slct.202004020 WOS Scopus OpenAlex

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