Polymorphism of bimolecular crystals of CL-20 with tris[1,2,5]oxadiazolo[3,4-b:3´,4´-d:3″,4″-f]azepine-7-amine
- Авторы: Aliev Z.1, Goncharov T.1, Dashko D.2, Ignat´eva E.1, Vasil´eva A.2, Shishov N.3, Korchagin D.1, Milekhin Y.3, Aldoshin S.1
-
Учреждения:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
- Special Design and Technology Bureau (SDTB) Technolog
- Federal Center for Dual-Use Technologies “Soyuz”
- Выпуск: Том 66, № 4 (2017)
- Страницы: 694-701
- Раздел: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/240443
- DOI: https://doi.org/10.1007/s11172-017-1794-8
- ID: 240443
Цитировать
Аннотация
New bimolecular crystals (BMCs) of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) with tris[1,2,5]oxadiazolo[3,4-b:3´,4´-d:3″,4″-f]azepine-7-amine (AZ2) were synthesized. Four different crystal structures — two polymorphic modifications with the CL-20: AZ2 ratio of 1: 1 (BMCs 1 and 2) and two polymorphic modifications with the ratio of 1: 2 (BMCs 3 and 4) — were obtained depending on the crystallization conditions. These crystals were studied by X-ray diffraction. The results of quantum chemical calculations indicate that the new η-conformation found in crystal 1 is not a stable conformer of CL-20 and its existence is attributed to the crystal packing effects in structure 1.
Об авторах
Z. Aliev
Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
Email: aliev@icp.ac.ru
Россия, Chernogolovka, Moscow Region, 142432
T. Goncharov
Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
Автор, ответственный за переписку.
Email: aliev@icp.ac.ru
Россия, Chernogolovka, Moscow Region, 142432
D. Dashko
Special Design and Technology Bureau (SDTB) Technolog
Email: aliev@icp.ac.ru
Россия, 33-A, Sovetskii prosp., 192076, St.-Petersburg
E. Ignat´eva
Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
Email: aliev@icp.ac.ru
Россия, Chernogolovka, Moscow Region, 142432
A. Vasil´eva
Special Design and Technology Bureau (SDTB) Technolog
Email: aliev@icp.ac.ru
Россия, 33-A, Sovetskii prosp., 192076, St.-Petersburg
N. Shishov
Federal Center for Dual-Use Technologies “Soyuz”
Email: aliev@icp.ac.ru
Россия, 42, ul. Zhukova, Dzerzhinskii, Moscow Region, 140090
D. Korchagin
Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
Email: aliev@icp.ac.ru
Россия, Chernogolovka, Moscow Region, 142432
Yu. Milekhin
Federal Center for Dual-Use Technologies “Soyuz”
Email: aliev@icp.ac.ru
Россия, 42, ul. Zhukova, Dzerzhinskii, Moscow Region, 140090
S. Aldoshin
Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova
Email: aliev@icp.ac.ru
Россия, Chernogolovka, Moscow Region, 142432