Theoretical Studies on an Energetic Material: Di-s-Tetrazine Derivatives

Autor:	Hua Zhou, Zhong Liang Ma, Jian Long Wang, Jia Hu Guo
Rok vydání:	2014
Předmět:	Tetrazine chemistry.chemical_compound Isodesmic reaction chemistry Computational chemistry Detonation velocity General Engineering Detonation Physical chemistry Density functional theory Crystal structure Energetic material Standard enthalpy of formation
Zdroj:	Advanced Materials Research. 1058:122-126
ISSN:	1662-8985
DOI:	10.4028/www.scientific.net/amr.1058.122
Popis:	Computations by density functional theory (DFT) method were performed on a series of di-s-tetrazine derivatives with different substituents and linkages. The heat of formation (HOF) was predicted by designed isodesmic reaction. The results illustrated that introductions group –N3or –N=N– could augment the HOF extremely. The crystal structures were obtained by molecular mechanics methods with dreiding force field. Detonation performance was evaluated by using the Kamlet-Jacobs based on the calculated density and HOF. It was found that –ONO2, –NF2, –NH–NH– and –N=N– groups were effective to enhance the detonation performance of these derivatives. Seven compounds were screened as the potential candidates for high energy density materials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b8682a62052dc2dba47a15e0f8ef5f86 https://doi.org/10.4028/www.scientific.net/amr.1058.122 Zobrazit plný text záznamu