Nitroborazines as Potential High Energy Materials: Density Functional Theoretical Calculations
Jay D. Janning and David W. Ball*,a
Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland OH 44115 USA
Supplementary Material
Table S1. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of B-nitroborazine.
Frequency (intensity)Approx description
55.9 (0)NO2 twist
126.0 (1.6)NO2 bend
185.0 (4.8)NO2 bend
291.5 (0)asym B-N bend
333.6 (9.7)sym ring stretch
345.1 (0.8)sym B-ring bend
430.9 (1.1)NO2 bend
490.7 (43.4)asym B-N bend
539.9 (0)asym ring bend
610.3 (14.6)sym ring stretch
719.7 (0.4)asym ring bend
731.0 (0)asym N-H bend
736.3 (41.5)sym H bend
787.7 (65.3)asym N-H bend
838.7 (22.6)N ring stretch
869.1 (0.2)N ring stretch
920.9 (0)asym B-H bend
934.0 (157.2)asym H bend
939.4 (0.2)sym B-H stretch
986.3 (1.1)asym ring stretch
1042.8 (2.4)asym B-N stretch
1067.4 (0)asym H bend
1082.0 (0.8)asym H bend
1241.0 (7.5)asym B-N stretch
1290.5 (8.5)asym N-H bend
1384.0 (39.0)asym H bond bend
1413.1 (19.2)sym H-bond bend
1427.0 (261.9)sym N stretch
1492.5 (463.9)asym B-N stretch
1526.6(528.4)B-N ring stretch
1549.9(296.8)N-O stretch
2645.8(244.1)asym B-H stretch
2651.2(94.3)sym B-H stretch
3611.3(96.5)asym N-H stretch
3612.0(41.4)sym N-H stretch
3623.0(50.0)asym N-H stretch
Table S2. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of N-nitroborazine.
Frequency (intensity)Approx description
64.7 (0)NO2 twist
128.4 (0.5)NO2 bend
259.6 (0.8)NO2 bend
280.4 (0.1)asym B-N bend
297.2 (0.4)sym B-N bend
365.5 (1.5)sym ring stretch
401.8 (16.2)sym B-N bend
215.6 (1.2)asym B-N bend
574.7 (2.1)sym B-N bend
623.8 (0.4)sym ring stretch
719.8 (0.8)asym H bend
730.5 (43.2)sym H bend
785.1 (0.1)N-N bend
837.1 (47.4)sym N ring bend
894.5 (26.6)sym B-N bend
912.7 (8.1)asym B-H bend
913.9 (15.8)asym B-H bend
933.0 (144.7)sym B ring bend
940.8 (19.3)sym ring stretch
969.2 (0)asym B-H bend
997.6 (132.8)asym N ring stretch
1054.6 (0.5)asym H ring bend
1098.1 (12.0)sym H ring bend
1213.2 (1.7)asym B-H bend
1233.9(0.7)asym B-N ring stretch
1307.9(609.3)sym N ring bend
1372.5(18.9)sym H ring bend
1397.7(6.1)sym N bend
1431.2(294.5)asym ring stretch
1489.9(447.5)sym ring stretch
1651.8(452.4)NO2 bend
2644.0(186.6)asym B-H stretch
2710.6(129.8)asym B-H stretch
2713.6(16.1)sym B-H stretch
3621.5(27.0)sym N-H stretch
3622.6(66.3)asym N-H stretch
Table S3. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of B-dinitroborazine.
Frequency (intensity)Approx description
47.1 (0)asym NO2 twist
49.6(1.4)sym NO2 twist
109.8 (4.9)sym B-NO2 bend
118.2 (7.1)sym NO2 bend
147.0 (0)asym N-B bend
213.8 (2.8)asym NO2 bend
302.4 (5.2)sym NO2 ring stretch
371.7 (0)B-H ring bend
340.8 (11.5)asym N ring bend
416.3 (2.5)sym NO2 ring bend
426.3 (0)asym B-N bend
466.0 (2.3)asym NO2 bend
511.0 (55.0)sym B-N bend
588.9 (5.0)B-H ring bend
668.0 (59.8)asym ring bend
711.4 (0)asym B-N bend
730.8 (1.5)sym N-H bend
744.6 (17.8)asym N-H bend
790.7 (0)asym N-H bend
809.1 (145.3)sym N-H bend
830.6 (12.2)sym N bend
868.4 (11.1)asym H stretch
877.1 (0.1)sym N ring stretch
929.5 (100.0)asym H bend
1005.6(0)sym H bend
1012.8(2.8)B-H ring stretch
1064.6(0.5)asym H bend
1116.3(0.3)sym B ring stretch
1248.6(25.2)sym H bend
1273.8(0.6)sym B ring stretch
1394.9(81.4)asym B ring stretch
1404.2(68.6)asym ring stretch
1435.3(203.4)asym ring stretch
1443.4(6.5)asym B-N stretch
1509.0(626.2)sym B-N stretch
1537.9(519.6)sym B-N ring stretch
1554.2(146.7)asym N-O stretch
1558.3(485.8)sym N-O stretch
2675.7(147.4)B-H stretch
3583.6(110.2)asym N-H stretch
3598.4(25.3)sym N-H stretch
3598.6(143.1)asym N-H stretch
Table S4. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of N-dinitroborazine.
Frequency (intensity)Approx description
49.2 (0)asym NO2 twist
55.6 (1.4)sym NO2 twist
125.1 (1.3)sym NO2 bend
137.9 (0)asym B-H bend
166.0 (4.0)sym NO2 bend
279.8 (0.4)asym B-H bend
297.1 (0.6)asym B-H bend
317.9 (0.5)sym ring rock
330.2 (0.1)asym ring bend
368.8 (3.7)sym ring bend
392.0 (10.6)sym B-H bend
541.3 (2.3)sym N bend
570.3 (0.7)sym ring bend
601.1 (0.1)asym ring rock
698.8 (1.1)asym N-NO2 stretch
722.5 (21.8)N-H bend
773.6 (1.3)sym N-N bend
785.7 (1.2)asym N-N bend
538.2 (28.9)sym N bend
880.9 (206.8)asym N-NO2 stretch
889.1 (23.3)sym B-H bend
905.6 (13.7)sym B-H bend
906.2 (4.8)asym H bend
924.5 (99.4)asym H bend
947.3 (221.4)asym ring bend
979.0 (1.9)sym B-H ring bend
1009.1(58.1)sym N-NO2 stretch
1068.0(0.3)asym H-ring bend
1163.9(62.9)asym H-ring bend
1241.9(2.4)sym B-N stretch
1267.8(37.9)asym B-N stretch
1287.6(806.9)asym N stretch
1339.1(279.9)sym N stretch
1392.2(37.2)sym ring rock
1411.3(127.2)sym B-N stretch
1469.9(290.4)asym B-N stretch
1665.3(196.0)asym N-O stretch
1676.4(655.3)sym N-O stretch
2725.5(91.3)asym B-H stretch
2728.7(55.7)sym B-H stretch
2778.1(17.8)B-H stretch
3613.5(60.3)N-H stretch
Table S5. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of B-trinitroborazine.
Frequency (intensity)Approx description
44.0 (0)asym NO2 twist
45.8 (0)sym NO2 twist
48.4 (0)asym NO2 twist
77.6 (15.3)sym NO2 bend
112.5 (6.0)sym NO2 bend
151.3 (0)sym NO2 bend
228.1 (0)sym NO2 bend
296.2 (0)sym NO2-ring stretch
310.0 (10.5)sym B-N bend
425.1 (0)asym B-N bend
431.3 (6.3)sym B-N bend
506.8 (0)sym NO2 bend
516.2 (62.9)asym N bend
682.9 (69.5)asym B-N bend
714.1 (0)asym B-NO2 bend
732.0 (0.8)sym B bend
798.9 (0)asym N-H bend
802.8 (1.7)asym N-H bend
824.0 (0)sym N-O bend
837.3 (264.2)sym N-H bend
883.8 (5.3)asym B-NO2 stretch
885.6 (0)sym B-N ring bend
1046.9(2.5)asym N-H bend
1165.5(0)sym B-N stretch
1221.6(0)sym N-H bend
1321.9(0)sym B-N ring stretch
1387.9(157.3)sym B-NH stretch
1441.4(49.9)asym B-N stretch
1441.5(1.4)sym B-NO2 stretch
1533.9(667.6)sym B-N stretch
1556.5(0.4)sym N-O stretch
1562.4(480.7)asym N-O stretch
3565.9(181.1)asym N-H stretch
3569.1(0.3)sym N-H stretch
Table S6. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of N-trinitroborazine.
Frequency (intensity)Approx description
46.6 (0)asym NO2 twist
55.0 (0)sym NO2 twist
92.4 (7.7)sym NO2 bend
142.9 (0.4)sym NO2 bend
163.3 (2.5)sym NO2 bend
163.9 (2.5)asym NO2 bend
296.5 (0.1)asym B-H bend
303.8 (0)sym NO2 stretch
333.4 (0)sym NO2 bend
343.7 (4.5)asym NO2 stretch
344.2 (4.5)sym B-H ring bend
381.1 (7.5)sym B-H bend
567.4 (2.4)asym ring rock
632.9 (0.3)sym ring rock
692.0 (0.7)asym N-N stretch
774.5 (0.5)asym N-O bend
777.5 (2.8)sym N-O bend
835.3 (0)sym N bend
866.6 (337.4)asym N bend
897.9 (17.4)asym H bend
900.1 (0.1)sym B ring bend
902.6 (70.9)sym H bend
956.7 (107.8)asym H bend
1009.7(0)sym N-N stretch
1098.8(2.7)sym H bend
1232.5(369.1)asym B ring bend
1251.7(1.1)sym B-N stretch
1325.0(518.0)asym N stretch
1353.7(0)sym NO2 stretch
1420.0(53.8)sym B-N stretch
1678.7(264.6)sym N-O stretch
1692.8(477.2)asym N-O stretch
2784.5(26.9)asym B-H stretch
2787.1(2.6)sym B-H stretch
Table S7. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of B-methyltrinitroborazine.
Frequency (intensity)Approx description
21.2 (0)asym NO2 twist
26.3 (0.2)sym NO2 twist
48.0 (0.1)NO2 twist
52.5 (1.6)CH3 twist
62.8 (8.8)sym NO2 bend
88.2 (2.0)sym NO2 bend
113.4 (5.0)asym NO2 bend
116.1 (0.5)sym NO2 bend
121.7 (8.6)sym NO2 bend
209.1 (1.2)sym NO2 bend
215.5 (0.3)sym NO2 bend
245.0 (0.2)sym ring rock
285.3 (2.1)sym NO2 stretch
286.2 (9.5)asym B-N bend
300.2 (6.1)asym B-N bend
312.7 (16.3)sym B-N bend
413.2 (6.1)sym ring rock
451.3 (0.2)asym ring rock
459.0 (10.2)asym B-N bend
578.0 (29.6)sym N bend
617.1 (1.1)asym B bend
667.1 (66.7)asym ring bend
669.0 (23.5)asym N bend
699.3 (0.3)sym ring rock
701.4 (27.0)sym N-H bend
712.1 (2.5)sym N-H bend
731.0 (0.2)asym N-H bend
744.6 (34.7)sym N-H ring bend
780.0 (127.9)sym H bend
818.6 (1.0)sym B ring bend
884.0 (11.4)asym B-N stretch
889.9 (6.0)sym B-N bend
1043.9(4.0)sym N-H bend
1102.1(55.5)sym H bend
1129.2(4.4)N-CH3 stretch
1146.0(2.1)C-H bend
1172.6(0)sym B-N stretch
1200.1(5.3)sym H bend
1315.1(0.1)sym B-N ring stretch
1352.3(127.4)asym N stretch
1390.4(4.2)asym N stretch
1433.6(245.8)asym N stretch
1463.7(158.9)asym NO2 stretch
1468.4(67.7)sym B-NO2 stretch
1488.5(0.7)sym C-H bend
1495.0(9.2)asym C-H bend
1517.4(0.3)sym C-H bend
1530.2(691.5)sym B-N stretch
1531.6(484.9)sym B-N stretch
1556.3(0.1)asym N-O stretch
1558.3(650.2)sym N-O stretch
1560.0(338.4)N-O stretch
3066.1(14.2)sym C-H stretch
3141.3(3.9)asym C-H stretch
3149.0(7.1)asym C-H stretch
3583.6(133.7)asym N-H stretch
3585.0(82.4)sym N-H stretch
Table S8. Calculated vibrational frequencies (in cm-1), infrared intensities (in km mol-1) and approximate descriptions for the normal vibrational modes of N-methyltrinitroborazine.
Frequency (intensity)Approx description
43.6 (0)asym NO2 twist
48.4 (0.4)sym NO2 twist
54.0 (0.1)asym NO2 twist
85.5 (4.0)sym NO2 bend
98.4 (1.9)sym NO2 bend
136.5 (0)asym B-H bend
145.5 (1.2)CH3 twist
159.6 (2.0)asym NO2 bend
170.9 (5.8)sym NO2 bend
208.7 (1.2)asym B-N bend
273.0 (0.5)asym B-H bend
287.5 (0)B-C bend
297.7 (0.1)sym N-N stretch
316.1 (1.1)sym ring bend
338.3 (2.5)sym ring bend
344.4 (1.8)sym B-H bend
410.4 (0.4)sym ring rock
487.2 (4.4)sym B-N bend
555.9 (4.4)sym ring rock
569.1 (2.0)sym B-H ring bend
648.5 (0.2)sym ring rock
654.0 (0.4)sym ring bend
690.9 (2.0)asym ring bend
741.8 (0.7)sym B-N bend
771.7 (2.8)sym N-O bend
785.7 (2.6)sym N-O bend
792.4 (1.8)asym N-O bend
834.8 (0.8)sym N bend
870.8 (111.4)sym H bend
876.4 (242.0)asym N-N stretch
887.4 (67.8)asym B-H bend
898.8 (82.7)sym B-H bend
904.6 (146.9)asym N-N stretch
909.1 (36.0)sym B bend
952.7 (119.2)sym B-H bend
1019.9(2.8)sym N-N stretch
1074.5(39.0)asym B-H bend
1097.6(1.0)sym B stretch
1207.5(364.4)asym ring rock
1231.1(5.7)sym B-N stretch
1253.1(427.7)sym N-N stretch
1326.0(508.4)asym N-O stretch
1333.2(398.6)asym N stretch
1358.8(0.5)sym N-O stretch
1378.5(120.8)sym C-H bend
1397.6(34.4)asym B-N stretch
1428.6(209.7)sym B-N stretch
1457.4(0.4)asym C-H bend
1479.4(50.8)sym C-H bend
1667.1(13.6)asym N-O stretch
1679.4(675.0)sym N-O stretch
1687.4(513.0)N-O stretch
2773.0(33.3)asym B-H stretch
2774.8(13.2)sym B-H stretch
3042.7(1.9)sym C-H stretch
3098.8(3.9)asym C-H stretch
3119.1(9.7)asym C-H stretch
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