Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT: DFT Study

Table 3

The CS^𝐼 and CS^𝐴 parameters of the (c) model of DBD-BNNT.

CS^𝐼 (ppm)						CS^𝐴 (ppm)
^11B	Pure	DBD-BNNT	^15N	Pure	DBD-BNNT	^11B	Pure	DBD-BNNT	^15N	Pure	DBD-BNNT
layer 1						layer 1
B1	70.5	68.6	N1	147.5	143.3	B1	44.5	46.2	N1	95	93.2
B2		65.1	N2		137.6	B2		63.0	N2		102.9
B3		68.6	N3		130.3	B3		48.8	N3		129.6
B4		69.5	N4		148.0	B4		46.4	N4		92.8
B5		70.1	N5		148.4	B5		45.8	N5		92.5
B6		69.1	N6		147.8	B6		47.5	N6		92.4
layer 2						layer 2
B7	69	68.5	N7	114	98.2	B7	40.5	39.7	N7	187	211.8
B8		—	N8		—	B8		—	N8		—
B9		—	N9		86.3	B9		—	N9		184.3
B10		67.9	N10		110.6	B10		39.0	N10		184.0
B11		67.9	N11		111.7	B11		41.1	N11		190.3
B12		67.9	N12		113.6	B12		42.1	N12		185.5
layer 3						layer 3
B13	69.5	66.3	N13	111	108.0	B13	43	64.1	N13	195.5	205.6
B14		—	N14		—	B14		—	N14		—
B15		56.6	N15		—	B15		89.9	N15		—
B16		70.3	N16		84.8	B16		43.8	N16		243.9
B17		68.8	N17		112.3	B17		43.8	N17		196.5
B18		69.2	N18		111.4	B18		43.0	N18		195.9
layer 4						layer 4
B19	64	65.0	N19	75	67.9	B19	60	58.3	N19	241.5	276.7
B20		69.8	N20		45.9	B20		60.0	N20		256.6
B21		66.0	N21		65.8	B21		55.4	N21		273.4
B22		66.0	N22		70.7	B22		59.5	N22		247.9
B23		64.5	N23		73.8	B23		58.1	N23		244.5
B24		64.9	N24		70.4	B24		58.1	N24		247.4