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

Table 4

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

Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Angle (°)	Bonds	Angle (°)
B41–N44	1.46 [1.45]	c6–B42	1.52 [1.45]	B43–N41	1.46 [1.45]	n4–c3–c2	121 [118]	B23–c2–n1	123 [118]
B41–N33	1.47 [1.45]	B42–N42	1.45 [1.45]	n1–N31	1.49 [1.46]	c5–n4–c3	115 [118]	n1–N31–B43	115 [118]
B41–N43	1.44 [1.45]	c5–C6	1.36 [1.46]	B34–N31	1.46 [1.46]	n4–c5–c6	122 [120]	c5–c6–B42	121 [118]
B31–N33	1.48 [1.46]	c6–N1	1.47 [1.46]	n1–c6	1.47 [1.45]	c5–c6–n1	120 [111]	n1–c6–B42	117 [118]
c5–N33	1.42 [1.46]	c5–n4	1.40 [1.45]	c2–B23	1.53 [1.46]	c6–n1–c2	115 [120]	B41–N33–c5	117 [118]
B31–N24	1.44 [1.46]	c3–n4	1.44 [1.46]	B23–N11	1.45 [1.45]	n1–c2–c3	121 [118]	c5–N33–B31	110 [111]
B21–N24	1.44 [1.45]	c3–N12	1.41 [1.45]	B23–N21	1.46 [1.45]	B23–c2–c3	107 [110]	n1–N31–B34	117 [111]
B21–N13	1.43 [1.45]	c2–c3	1.38 [1.46]	B13–N11	1.44 [1.46]	B21–n4–c3	114 [110]	N24–B21–n4	118 [118]
n4–B21	1.46 [1.45]	B12–N12	1.45 [1.46]	B14–N11	1.46 [1.46]	B21–n4–c5	119 [118]	c2–B23–N21	115 [118]
B11–N13	1.46 [1.46]	B13–N12	1.47 [1.46]	B34–N21	1.44 [1.46]	c6–n1–N31	106 [118]	c2–B23–N11	120 [120]
B12–N13	1.45 [1.46]	B43–N42	1.46 [1.45]	B14–N16	1.46 [1.46]	N33–c5–c6	120 [118]	n4–B21–N13	119 [120]
B42–N43	1.45 [1.45]	B43–N31	1.44 [1.45]	B15–N16	1.45 [1.46]	c2–n1–N31	114 [120]	n4–c5–N33	118 [120]