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Shock‐driven electron redistribution studies of triamino trinitrobenzene using time‐resolved Raman spectroscopy and first‐principle calculation
Author(s) -
Yu Guoyang,
Zheng Zhaoyang,
Qiao Zhiqiang,
Zeng Yangyang,
Tang Zhixu,
Wu Honglin,
Tan Duowang,
Zheng Xianxu,
Song Yunfei,
Yang Guangcheng,
Wu Qiang,
Yang Yanqiang
Publication year - 2020
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5929
Subject(s) - raman spectroscopy , intramolecular force , intermolecular force , chemistry , hydrogen bond , redistribution (election) , shock (circulatory) , chemical bond , electron , electron localization function , electron transfer , chemical physics , computational chemistry , crystallography , atomic physics , photochemistry , molecule , stereochemistry , organic chemistry , physics , medicine , quantum mechanics , politics , political science , law , optics
Shock‐driven electron redistribution of triamino trinitrobenzene has been studied by time‐resolved Raman spectroscopy and first‐principle calculation. The variation trends of electron densities of CNO 2 bonds, HNH bonds and intermolecular hydrogen bonds (inter‐HB) are respectively analyzed from the Raman peak shifts and the intensity changes under shock conditions. In addition, the pressure‐dependent effective bond order is calculated by density functional theory. By combining the experimental and computational results, it is deduced that electrons redistribute mainly through two paths under shock loading. In one path, the electrons transfer from the HNH, CNH 2 , NO bonds, and the intramolecular hydrogen bonds (intra‐HB) to the inter‐HB; and in the other path, the electrons transfer from the NO and CC bonds to the CNO 2 bonds. These results suggest that this mechanism is reversible under relatively modest shock conditions and may change the strength orders of some chemical bonds and make some chemical bonds broken easily under violent shock conditions.