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

Table 2

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

Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Length (Å)	Bonds	Angle (°)	Bonds	Angle (°)
B41–N44	1.45 [1.45]	B42–n4	1.44 [1.45]	B43–N41	1.45 [1.45]	c2–n1–c6	113 [118]	B23–c6–c5	119 [118]
B41–N33	1.45 [1.45]	B42–N42	1.45 [1.45]	c5–N31	1.42 [1.46]	c3–c2–n1	117 [118]	c5–N31–B43	119 [118]
B41–N43	1.45 [1.45]	c3–n4	1.43 [1.46]	B34–N31	1.46 [1.46]	c2–c3–n4	120 [120]	c3–n4–B42	119 [118]
B31–N33	1.46 [1.46]	c5–n4	1.43 [1.46]	c5–c6	1.35 [1.45]	c3–n4–c5	109 [111]	c5–n4–B42	119 [118]
c3–N33	1.42 [1.46]	c2–c3	1.35 [1.45]	c6–B23	1.54 [1.46]	n4–c5–c6	120 [120]	B41–N33–c3	119 [118]
B31–N24	1.44 [1.46]	c2–n1	1.44 [1.46]	B23–N11	1.43 [1.45]	c5–c6–n1	117 [118]	c3–N33–B31	115 [111]
B21–N24	1.45 [1.45]	n1–N12	1.42 [1.45]	B23–N21	1.45 [1.45]	B23–c6–n1	116 [110]	c5–N31–B34	115 [111]
B21–N13	1.43 [1.45]	C6–n1	1.44 [1.46]	B13–N11	1.46 [1.46]	B21–c2–n1	116 [110]	N24–B21–c2	117 [118]
c2–B21	1.54 [1.45]	B12–N12	1.46 [1.46]	B14–N11	1.46 [1.46]	B21–c2–c3	119 [118]	c6–B23–N21	117 [118]
B11–N13	1.46 [1.46]	B13–N12	1.46 [1.46]	B34–N21	1.44 [1.46]	n4–c5–N31	116 [118]	c6–B23–N11	119 [120]
B12–N13	1.46 [1.46]	B43–N42	1.45 [1.45]	B14–N16	1.46 [1.46]	N33–c3–n4	116 [118]	c2–B21–N13	119 [120]
B42–N43	1.45 [1.45]	B43–N31	1.45 [1.45]	B15–N16	1.46 [1.46]	c6–c5–N31	121 [120]	c2–c3–N33	121 [120]