Diaminofuroxan: Synthetic Approaches and Computer‐Aided Study of Thermodynamic Stability

Diaminofuroxan: Synthetic Approaches and Computer‐Aided Study of Thermodynamic Stability Научная публикация

Журнал

Propellants, Explosives, Pyrotechnics
ISSN: 0721-3115 , E-ISSN: 1521-4087

Вых. Данные

Год: 2012, Том: 37, Номер: 5, Страницы: 549-557 Страниц : 9 DOI: 10.1002/prep.201100033

Авторы

Makhova Nina N. ¹ , Ovchinnikov Igor V. ¹ , Kulikov Alexandr S. ¹ , Khakimov Dmitriy V. ¹ , Molchanova Marina S. ¹ , Pivina Tatyana S. ¹

Организации

1	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect 47, Moscow 119991, Russia

Different approaches to synthesize diaminofuroxan are presented herein. Mathematical and quantum chemical methods were used to study the possible reasons for failures in the syntheses of diaminofuroxan. Additionally, structural isomers of this compound were generated. With the help of the results of quantum chemical calculations at levels of DFT B3LYP 6-31G(d) and MP2 6-31G(d), screening of the most stable isomeric forms in the gaseous phase and in water was performed. It was shown that diaminofuroxan is not the thermodynamically most stable isomer among its structural analogues.

Makhova N.N. , Ovchinnikov I.V. , Kulikov A.S. , Khakimov D.V. , Molchanova M.S. , Pivina T.S.
Diaminofuroxan: Synthetic Approaches and Computer‐Aided Study of Thermodynamic Stability
Propellants, Explosives, Pyrotechnics. 2012. V.37. N5. P.549-557. DOI: 10.1002/prep.201100033 WOS Scopus OpenAlex

Web of science:	WOS:000309597700005
Scopus:	2-s2.0-84867218490
OpenAlex:	W2050115552

БД	Цитирований
OpenAlex	10
Scopus	12
Web of science	10