|本期目录/Table of Contents|

[1]Lemi Türker.Effect of Aluminum on FOX-7 Structure[J].火炸药学报,2019,42(3):223-231.[doi:10.14077/j.issn.1007-7812.2019.03.002]
 Lemi Türker.Effect of Aluminum on FOX-7 Structure[J].,2019,42(3):223-231.[doi:10.14077/j.issn.1007-7812.2019.03.002]
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Effect of Aluminum on FOX-7 Structure()
     
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《火炸药学报》[ISSN:1007-7812/CN:61-1310/TJ]

卷:
42卷
期数:
2019年第3期
页码:
223-231
栏目:
出版日期:
2019-06-30

文章信息/Info

Title:
Effect of Aluminum on FOX-7 Structure
作者:
Lemi Türker
Middle East Technical University, Department of Chemistry üniversiteler, Eskisehir Yolu No. 1, 06800 Çankaya/Ankara, TURKEY
Author(s):
Lemi Türker
Middle East Technical University, Department of Chemistry üniversiteler, Eskisehir Yolu No. 1, 06800 Çankaya/Ankara, TURKEY
关键词:
FOX-711-diamino-22-dinitroethyleneDADNEexplosivesaluminumDFT
Keywords:
FOX-711-diamino-22-dinitroethyleneDADNEexplosivesaluminumDFT
分类号:
TJ55;TQ564
DOI:
10.14077/j.issn.1007-7812.2019.03.002
文献标志码:
-
摘要:
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule. The results show that the molecular geometries as well as many molecular orbital characteristics of FOX-7 molecule are subjected multiplicity of the composites, FOX-7 +nAl (n=1-4). In the case of n=1-2, some conformational changes occur. In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.
Abstract:
The effect of aluminum on FOX-7 structure was considered. Density functional approach at the level of unrestricted B3LYP/6-311++G(d,p) level was adopted. The model considered 1-4 aluminum atoms per FOX-7 molecule. The results show that the molecular geometries as well as many molecular orbital characteristics of FOX-7 molecule are subjected multiplicity of the composites, FOX-7 +nAl (n=1-4). In the case of n=1-2, some conformational changes occur. In the presence of three aluminum atoms, the quartet state of the composite is stable but in the doublet state, one of the N-O bonds ruptures. As for the n=4 case the singlet and triplet states are stable but in the quintet state one of the N-O bonds cleaves. As the number of aluminum atoms increases, the HOMO-LUMO energy gap decreases generally.

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备注/Memo

备注/Memo:
收稿日期:2019-2-28;改回日期:2019-3-26。
作者简介:Lemi Türker(1950-),male,Prof.,Dr.,research field:organic chemistry.E-mail:lturker@metu.edu.tr
更新日期/Last Update: 1900-01-01