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

Table 2

The CS^𝐼 and CS^𝐴 parameters of the (b) 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	72.5	N1	147.5	144.1	B1	44.5	43.2	N1	95	90.8
B2		67.2	N2		127.3	B2		80.4	N2		124.7
B3		72.6	N3		128.1	B3		42.9	N3		123.3
B4		70.8	N4		144.1	B4		44.4	N4		91.4
B5		69.8	N5		147.6	B5		44.7	N5		95.3
B6		70.9	N6		146.9	B6		44.2	N6		96.6
layer 2						layer 2
B7	69	67.3	N7	114	80.3	B7	40.5	43.0	N7	187	213.0
B8		—	N8		—	B8		—	N8		—
B9		—	N9		80.0	B9		—	N9		213.2
B10		67.4	N10		116.4	B10		43.7	N10		187.0
B11		68.7	N11		113.8	B11		39.0	N11		187.9
B12		68.3	N12		115.8	B12		40.7	N12		187.5
layer 3						layer 3
B13	69.5	67.2	N13	111	94.4	B13	43	59.5	N13	195.5	232.0
B14		—	N14		—	B14		—	N14		—
B15		66.9	N15		—	B15		60.3	N15		—
B16		69.4	N16		94.0	B16		42.5	N16		232.6
B17		68.9	N17		109.7	B17		43.6	N17		197.4
B18		69.3	N18		110.5	B18		42.8	N18		197.0
layer 4						layer 4
B19	64	64.9	N19	75	67.9	B19	60	60.8	N19	241.5	257.2
B20		63.1	N20		49.1	B20		59.8	N20		267.0
B21		63.6	N21		67.5	B21		58.5	N21		258.0
B22		65.0	N22		73.9	B22		60.5	N22		243.3
B23		63.8	N23		75.5	B23		59.5	N23		242.2
B24		63.9	N24		73.5	B24		58.9	N24		243.2