High-pressure stability of 1,1-diamino-2,2-dinitroethene (FOX-7): H/D isotope effect

被引：11
作者：
Tao, Yuchuan
Dreger, Zbigniew A. [1 ]
Gupta, Yogendra M.
机构：
[1] Washington State Univ, Inst Shock Phys, Pullman, WA 99164 USA
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 624卷
关键词：
FUNCTIONAL THEORY CALCULATIONS; HYDROGEN-BONDS; RAMAN-SPECTROSCOPY; CRYSTALLINE FOX-7; SINGLE-CRYSTALS; SOLIDS; ACID; RDX;
D O I：
10.1016/j.cplett.2015.02.014
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
H/D substitution was used to gain insight into the role of hydrogen bonding (HB) on the high-pressure stability of FOX-7. Raman measurements were performed on single crystals of deuterated FOX-7 (FOX-7-d(4)) compressed to 40 GPa. Comparison of present and previously published results for FOX-7 revealed that deuteration: (i) does not affect chemical stability to 40 GPa, (ii) removes spectral changes observed at 2 GPa, (iii) does not affect the pressure onset for the 4.5 GPa phase transition, and (iv) lifts the vibrational modes coupling. This work demonstrates that HB contributes selectively to different aspects of the high-pressure stability of FOX-7. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：59 / 63
页数：5
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