Acta Chimica Sinica ›› 2024, Vol. 82 ›› Issue (4): 377-386.DOI: 10.6023/A24010017 Previous Articles Next Articles
Original article
崔勇康a,b, 成守飞a,b, 凌琳b, 李玉学b,*(), 吕龙b,*(
)
投稿日期:
2024-01-16
发布日期:
2024-03-04
基金资助:
Yongkang Cuia,b, Shoufei Chenga,b, Lin Lingb, Yuxue Lib,*(), Long Lub,*(
)
Received:
2024-01-16
Published:
2024-03-04
Contact:
* E-mail: Supported by:
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Yongkang Cui, Shoufei Cheng, Lin Ling, Yuxue Li, Long Lu. Theoretical Study on Energetic Materials Containing (Difluoramino)dinitromethyl Substituted Heteroaromatic Rings[J]. Acta Chimica Sinica, 2024, 82(4): 377-386.
Compd. | 1-NF2 | 2-NF2 | 3-NF2 | 4-NF2 | 5-NF2 | 6-NF2 | 7-NF2 |
---|---|---|---|---|---|---|---|
ρ/g/cm3) | 2.04 | 2.00 | 2.04 | 2.07 | 2.04 | 2.04 | 1.98 |
C-NF2 (Å) | 1.495 | 1.490 | 1.495 | 1.487 | 1.488 | 1.494 | 1.494 |
C-NO2a (Å) | 1.589 | 1.568 | 1.593 | 1.566 | 1.577 | 1.565 | 1.566 |
Compd. | 8-NF2 | 9-NF2 | 10-NF2 | 11-NF2 | 12-NF2 | 13-NF2 | |
ρ/g/cm3) | 1.93 | 1.96 | 1.98 | 2.10 | 2.05 | 2.08 | |
C-NF2 (Å) | 1.484 | 1.493 | 1.492 | 1.489 | 1.492 | 1.491 | |
C-NO2a (Å) | 1.599 | 1.569 | 1.556 | 1.589 | 1.569 | 1.558 |
Compd. | 1-NF2 | 2-NF2 | 3-NF2 | 4-NF2 | 5-NF2 | 6-NF2 | 7-NF2 |
---|---|---|---|---|---|---|---|
ρ/g/cm3) | 2.04 | 2.00 | 2.04 | 2.07 | 2.04 | 2.04 | 1.98 |
C-NF2 (Å) | 1.495 | 1.490 | 1.495 | 1.487 | 1.488 | 1.494 | 1.494 |
C-NO2a (Å) | 1.589 | 1.568 | 1.593 | 1.566 | 1.577 | 1.565 | 1.566 |
Compd. | 8-NF2 | 9-NF2 | 10-NF2 | 11-NF2 | 12-NF2 | 13-NF2 | |
ρ/g/cm3) | 1.93 | 1.96 | 1.98 | 2.10 | 2.05 | 2.08 | |
C-NF2 (Å) | 1.484 | 1.493 | 1.492 | 1.489 | 1.492 | 1.491 | |
C-NO2a (Å) | 1.599 | 1.569 | 1.556 | 1.589 | 1.569 | 1.558 |
Compd. | 1-NF2 | 2-NF2 | 3-NF2 | 4-NF2 | 5-NF2 | 6-NF2 | 7-NF2 |
---|---|---|---|---|---|---|---|
Energy Barrier ΔG | 30.5 | 32.8 | 30.5 | 30.0 | 29.0 | 32.6 | 33.2 |
BDE ΔH | 39.0 | 41.2 | 38.7 | 37.3 | 36.3 | 40.3 | 40.6 |
Compd. | 8-NF2 | 9-NF2 | 10-NF2 | 11-NF2 | 12-NF2 | 13-NF2 | |
Energy Barrier ΔG | 22.1 | 32.3 | 31.4 | 26.1 | 31.7 | 31.8 | |
BDE ΔH | 27.3 | 41.3 | 40.9 | 33.1 | 41.3 | 41.1 |
Compd. | 1-NF2 | 2-NF2 | 3-NF2 | 4-NF2 | 5-NF2 | 6-NF2 | 7-NF2 |
---|---|---|---|---|---|---|---|
Energy Barrier ΔG | 30.5 | 32.8 | 30.5 | 30.0 | 29.0 | 32.6 | 33.2 |
BDE ΔH | 39.0 | 41.2 | 38.7 | 37.3 | 36.3 | 40.3 | 40.6 |
Compd. | 8-NF2 | 9-NF2 | 10-NF2 | 11-NF2 | 12-NF2 | 13-NF2 | |
Energy Barrier ΔG | 22.1 | 32.3 | 31.4 | 26.1 | 31.7 | 31.8 | |
BDE ΔH | 27.3 | 41.3 | 40.9 | 33.1 | 41.3 | 41.1 |
Compd. | Formula | ΔHf/ (kJ/mol) | K-J Function | EXPLO5 | ||
---|---|---|---|---|---|---|
D/(m/s) | P/GPa | D/(m/s) | P/GPa | |||
1-NF2 | C3F2N6O7 | 180.1 | 9117 | 38.5 | 8752 | 35.4 |
2-NF2 | C6F4N10O11 | 213.7 | 9294 | 40.2 | 8663 | 34.6 |
3-NF2 | C6F4N12O10 | 585.7 | 9515 | 42.1 | 9066 | 38.5 |
4-NF2 | C4F4N8O9 | –12.9 | 8927 | 37.1 | 8437 | 33.1 |
5-NF2 | C6F4N10O10 | 56.2 | 9190 | 39.1 | 8736 | 35.6 |
6-NF2 | C6F4N10O10 | 103.0 | 9227 | 39.4 | 8762 | 35.6 |
7-NF2 | C7H2F4N10O10 | 16.2 | 9232 | 38.8 | 8855 | 39.2 |
8-NF2 | C3H2F2N6O5 | –98.5 | 9160 | 37.6 | 8757 | 37.5 |
9-NF2 | C3HF2N7O6 | 106.2 | 9203 | 38.4 | 8885 | 36.6 |
10-NF2 | C6H2F4N12O8 | 187.8 | 9205 | 38.6 | 8910 | 39.0 |
11-NF2 | C3F4N6O5 | 41.3 | 9217 | 40.0 | 8452 | 34.3 |
12-NF2 | C3F3N7O6 | 177.7 | 9127 | 38.7 | 8640 | 34.8 |
13-NF2 | C6F6N12O8 | 299.2 | 9356 | 41.0 | 8847 | 37.1 |
Compd. | Formula | ΔHf/ (kJ/mol) | K-J Function | EXPLO5 | ||
---|---|---|---|---|---|---|
D/(m/s) | P/GPa | D/(m/s) | P/GPa | |||
1-NF2 | C3F2N6O7 | 180.1 | 9117 | 38.5 | 8752 | 35.4 |
2-NF2 | C6F4N10O11 | 213.7 | 9294 | 40.2 | 8663 | 34.6 |
3-NF2 | C6F4N12O10 | 585.7 | 9515 | 42.1 | 9066 | 38.5 |
4-NF2 | C4F4N8O9 | –12.9 | 8927 | 37.1 | 8437 | 33.1 |
5-NF2 | C6F4N10O10 | 56.2 | 9190 | 39.1 | 8736 | 35.6 |
6-NF2 | C6F4N10O10 | 103.0 | 9227 | 39.4 | 8762 | 35.6 |
7-NF2 | C7H2F4N10O10 | 16.2 | 9232 | 38.8 | 8855 | 39.2 |
8-NF2 | C3H2F2N6O5 | –98.5 | 9160 | 37.6 | 8757 | 37.5 |
9-NF2 | C3HF2N7O6 | 106.2 | 9203 | 38.4 | 8885 | 36.6 |
10-NF2 | C6H2F4N12O8 | 187.8 | 9205 | 38.6 | 8910 | 39.0 |
11-NF2 | C3F4N6O5 | 41.3 | 9217 | 40.0 | 8452 | 34.3 |
12-NF2 | C3F3N7O6 | 177.7 | 9127 | 38.7 | 8640 | 34.8 |
13-NF2 | C6F6N12O8 | 299.2 | 9356 | 41.0 | 8847 | 37.1 |
Compd. | NF2-Ox/% | AP/% | Al/% | ρp/(g/cm3) | Isp | F/% |
---|---|---|---|---|---|---|
1-NF2 | 60 | 0 | 15 | 1.910 | 276.499 | 14.08 |
2-NF2 | 60 | 0 | 15 | 1.889 | 274.814 | 16.38 |
3-NF2 | 62.5 | 0 | 12.5 | 1.899 | 280.064 | 15.97 |
4-NF2 | 60 | 0 | 15 | 1.926 | 274.861 | 20.00 |
5-NF2 | 60 | 0 | 15 | 1.910 | 271.657 | 16.97 |
6-NF2 | 60 | 0 | 15 | 1.910 | 272.612 | 16.97 |
7-NF2 | 64 | 0 | 11 | 1.859 | 269.561 | 16.45 |
8-NF2 | 44 | 14 | 17 | 1.864 | 267.604 | 15.83 |
9-NF2 | 60 | 0 | 15 | 1.867 | 273.919 | 14.13 |
10-NF2 | 44 | 16 | 15 | 1.875 | 269.259 | 17.04 |
11-NF2 | 70 | 0 | 5 | 1.902 | 280.308 | 27.52 |
12-NF2 | 64 | 0 | 11 | 1.898 | 277.928 | 19.86 |
13-NF2 | 70 | 0 | 5 | 1.891 | 276.083 | 23.65 |
HMX | 42 | 15 | 18 | 1.860 | 271.638 | 0.00 |
3-NO2 | 60 | 0 | 15 | 1.817 | 275.686 | 0.00 |
Compd. | NF2-Ox/% | AP/% | Al/% | ρp/(g/cm3) | Isp | F/% |
---|---|---|---|---|---|---|
1-NF2 | 60 | 0 | 15 | 1.910 | 276.499 | 14.08 |
2-NF2 | 60 | 0 | 15 | 1.889 | 274.814 | 16.38 |
3-NF2 | 62.5 | 0 | 12.5 | 1.899 | 280.064 | 15.97 |
4-NF2 | 60 | 0 | 15 | 1.926 | 274.861 | 20.00 |
5-NF2 | 60 | 0 | 15 | 1.910 | 271.657 | 16.97 |
6-NF2 | 60 | 0 | 15 | 1.910 | 272.612 | 16.97 |
7-NF2 | 64 | 0 | 11 | 1.859 | 269.561 | 16.45 |
8-NF2 | 44 | 14 | 17 | 1.864 | 267.604 | 15.83 |
9-NF2 | 60 | 0 | 15 | 1.867 | 273.919 | 14.13 |
10-NF2 | 44 | 16 | 15 | 1.875 | 269.259 | 17.04 |
11-NF2 | 70 | 0 | 5 | 1.902 | 280.308 | 27.52 |
12-NF2 | 64 | 0 | 11 | 1.898 | 277.928 | 19.86 |
13-NF2 | 70 | 0 | 5 | 1.891 | 276.083 | 23.65 |
HMX | 42 | 15 | 18 | 1.860 | 271.638 | 0.00 |
3-NO2 | 60 | 0 | 15 | 1.817 | 275.686 | 0.00 |
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