Influence of Pyrazine Ring Doping on the ¹⁵N and ¹¹B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study

Table 3

Optimized bond lengths (Å) and bond angles (°) for the perfect (in bracket) and PD-BNNT models (c) at B3LYP/6-311G** level.

Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Angle (°)	Bonds	Angle (°)
B41–N44	1.46 [1.45]	c2–B42	1.52 [1.45]	B43–N41	1.46 [1.45]	c6–c5–n4	121 [118]	B23–n4–c3	119 [118]
B41–N33	1.44 [1.45]	B42–N42	1.45 [1.45]	c3–N31	1.42 [1.46]	n1–c6–c5	121 [118]	c3–N31–B43	118 [118]
B41–N43	1.46 [1.45]	n1–c2	1.47 [1.46]	B34–N31	1.48 [1.46]	c6–n1–c2	115 [120]	n1–c2–B42	117 [118]
B31–N33	1.46 [1.46]	c2–c3	1.36 [1.46]	c3–n4	1.40 [1.45]	n1–c2–c3	120 [111]	c3–c2–B42	121 [118]
n1–N33	1.49 [1.46]	c6–n1	1.40 [1.45]	n4–B23	1.46 [1.46]	c2–c3–n4	122 [120]	B41–N33–n1	115 [118]
B31–N24	1.44 [1.46]	c5–c6	1.38 [1.46]	B23–N11	1.43 [1.45]	c3–n4–c5	115 [118]	n1–N33–B31	117 [111]
B21–N24	1.46 [1.45]	c5–N12	1.41 [1.45]	B23–N21	1.44 [1.45]	B23–n4–c5	114 [110]	c3–N31–B34	110 [111]
B21–N13	1.45 [1.45]	c5–n4	1.44 [1.46]	B13–N11	1.45 [1.46]	B21–c6–c5	107 [110]	N24–B21–c6	115 [118]
c6–B21	1.53 [1.45]	B12–N12	1.47 [1.46]	B14–N11	1.46 [1.46]	B21–c6–n1	123 [118]	n4–B23–N21	108 [118]
B11–N13	1.46 [1.46]	B13–N12	1.45 [1.46]	B34–N21	1.44 [1.46]	c2–c3–N31	120 [118]	n4–B23–N11	119 [120]
B12–N13	1.44 [1.46]	B43–N42	1.44 [1.45]	B14–N16	1.45 [1.46]	N33–n1–c2	106 [118]	c6–B21–N13	120 [120]
B42–N43	1.45 [1.45]	B43–N31	1.47 [1.45]	B15–N16	1.46 [1.46]	n4–c3–N31	118 [120]	c6–n1–N33	114 [120]