Chem. J. Chinese Universities ›› 2023, Vol. 44 ›› Issue (8): 20230055.doi: 10.7503/cjcu20230055
• Physical Chemistry • Previous Articles Next Articles
NING Liyuan1, LI Lijie1(), CHEN Kun1, JIN Shaohua1, LU Zhiyan2
Received:
2023-02-09
Online:
2023-08-10
Published:
2023-04-18
Contact:
LI Lijie
E-mail:lilijie2003@bit.edu.cn
Supported by:
CLC Number:
TrendMD:
NING Liyuan, LI Lijie, CHEN Kun, JIN Shaohua, LU Zhiyan. Effect of Vacancy Defects on Thermal Decomposition Mechanism of NTO Crystals[J]. Chem. J. Chinese Universities, 2023, 44(8): 20230055.
Reaction step | Reaction type | Main reaction |
---|---|---|
Initial reaction of NTO | Denitration | C2H2O3N4 → C2H2ON3 + NO2 |
2C2H2O3N4 → C4H4O4N7 + NO2 | ||
Proton transfer | C6H6O9N12 → C2H3O3N4 + C4H3O6N8 | |
Ring cleavage | C2H2O3N4 → CH2ON2 + CO2N2 | |
C2H2O3N4 → CHO2N3 + CHON | ||
Cluster | 2C2H2O3N4 → C4H4O6N8 | |
NTO combine with products | C2H2O3N4 + CHO2N3 → C3H3O5N7 | |
2C2H2O3N4 + CHON → C5H5O7N9 | ||
Continuous reaction | Denitration | C4H4O6N8 → C4H4O4N7 + NO2 |
4C2H2O3N4 + C4H4O6N8 → C2H2ON3 + C10H10O12N18 + NO + 2NO2 | ||
C2H3O3N4 → NO2 + C2H3ON3 | ||
Proton transfer | 2C4H4O6N8 → C4H5O6N8 + C4H3O6N8 | |
Ring cleavage | C2H3O3N4 → CH2ON + CHO2N3 | |
C2HO3N4 → CON + CHO2N3 | ||
C2HO3N4 → C2HO3 + N4 | ||
C2HO3N4 → CO2N3 + CHON | ||
Other reactions | Combination of primary products | C2H2ON3 + NO → C2H2O2N4 |
C4H4O4N7 + NO2 + CO2N2 → C5H4O8N10 | ||
N2 + CH2ON2 → CH2ON4 | ||
H2O + CHON → CH3O2N | ||
CO3N + CHO2N3 → C2HO5N4 | ||
Complete decomposition of primary products | CH2ON2 → HON + CHN | |
CO2N2 → N2 + CO2 | ||
CO2N2 → CON + ON | ||
CHO2N3 → HON + CON2 |
Table 1 Main decomposition reaction types and formulas of NTO perfect crystals
Reaction step | Reaction type | Main reaction |
---|---|---|
Initial reaction of NTO | Denitration | C2H2O3N4 → C2H2ON3 + NO2 |
2C2H2O3N4 → C4H4O4N7 + NO2 | ||
Proton transfer | C6H6O9N12 → C2H3O3N4 + C4H3O6N8 | |
Ring cleavage | C2H2O3N4 → CH2ON2 + CO2N2 | |
C2H2O3N4 → CHO2N3 + CHON | ||
Cluster | 2C2H2O3N4 → C4H4O6N8 | |
NTO combine with products | C2H2O3N4 + CHO2N3 → C3H3O5N7 | |
2C2H2O3N4 + CHON → C5H5O7N9 | ||
Continuous reaction | Denitration | C4H4O6N8 → C4H4O4N7 + NO2 |
4C2H2O3N4 + C4H4O6N8 → C2H2ON3 + C10H10O12N18 + NO + 2NO2 | ||
C2H3O3N4 → NO2 + C2H3ON3 | ||
Proton transfer | 2C4H4O6N8 → C4H5O6N8 + C4H3O6N8 | |
Ring cleavage | C2H3O3N4 → CH2ON + CHO2N3 | |
C2HO3N4 → CON + CHO2N3 | ||
C2HO3N4 → C2HO3 + N4 | ||
C2HO3N4 → CO2N3 + CHON | ||
Other reactions | Combination of primary products | C2H2ON3 + NO → C2H2O2N4 |
C4H4O4N7 + NO2 + CO2N2 → C5H4O8N10 | ||
N2 + CH2ON2 → CH2ON4 | ||
H2O + CHON → CH3O2N | ||
CO3N + CHO2N3 → C2HO5N4 | ||
Complete decomposition of primary products | CH2ON2 → HON + CHN | |
CO2N2 → N2 + CO2 | ||
CO2N2 → CON + ON | ||
CHO2N3 → HON + CON2 |
Number | Possible product type | Wavenumber/cm‒1 | Number | Possible product type | Wavenumber/cm‒1 |
---|---|---|---|---|---|
1 | CO2 | 2388—2262, 680—660 | 7 | Aldehydes, ketones | 1900—1600 |
2 | CO | 2220—2020 | 8 | Alkene | 1700—1620 |
3 | CH4 | 2974 | 9 | Amine | 1680—1370 |
4 | H2O | 3800—3500 | 10 | Alkane | 1450—1325 |
5 | NO2 | 1560—1545, 1380—1360 | 11 | Secondary amine | 1560—1535 |
6 | Primary amine | 3500—3000 | 12 | Aliphatic amine | 750—600 |
Table 2 Summary of FTIR bonds selected for analysis of functional groups
Number | Possible product type | Wavenumber/cm‒1 | Number | Possible product type | Wavenumber/cm‒1 |
---|---|---|---|---|---|
1 | CO2 | 2388—2262, 680—660 | 7 | Aldehydes, ketones | 1900—1600 |
2 | CO | 2220—2020 | 8 | Alkene | 1700—1620 |
3 | CH4 | 2974 | 9 | Amine | 1680—1370 |
4 | H2O | 3800—3500 | 10 | Alkane | 1450—1325 |
5 | NO2 | 1560—1545, 1380—1360 | 11 | Secondary amine | 1560—1535 |
6 | Primary amine | 3500—3000 | 12 | Aliphatic amine | 750—600 |
m/z | Assignment | m/z | Assignment |
---|---|---|---|
2 | H2 | 28 | CO, N2, C2H4, CH2N |
12 | C | 29 | HN2 |
15 | CH3, NH | 30 | NO, H2N2, CH2O |
16 | CH4, NH2 | 42 | C3H6, C2H4N, C2H2O |
17 | NH3 | 43 | CHON, C2H5N, C2H3O |
18 | H2O | 44 | CO2 |
26 | C2H2, CN | 45 | N3H3, CH3ON, HON2 |
27 | C2H3, CHN | 46 | NO2 |
Table 3 Typical fragments corresponding to the possible species
m/z | Assignment | m/z | Assignment |
---|---|---|---|
2 | H2 | 28 | CO, N2, C2H4, CH2N |
12 | C | 29 | HN2 |
15 | CH3, NH | 30 | NO, H2N2, CH2O |
16 | CH4, NH2 | 42 | C3H6, C2H4N, C2H2O |
17 | NH3 | 43 | CHON, C2H5N, C2H3O |
18 | H2O | 44 | CO2 |
26 | C2H2, CN | 45 | N3H3, CH3ON, HON2 |
27 | C2H3, CHN | 46 | NO2 |
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