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

Table 1

Structural energies, 𝐸_LUMO, 𝐸_HOMO, LUMO-HOMO gap, dipole moments and electronegativity for the perfect model (a) and PD-BNNT models ((b), (c), and (d)) at B3LYP/6-311G** level.

Models	Energy (keV)	𝐸LUMO (eV)	𝐸HOMO (eV)	Δ(LUMO-HOMO) (eV)	Dipole moment (Debye)	Electronegativity (𝜒)
Perfect (a)	−52.22	−1.99	−6.85	4.86	7.47	4.42
(b)	−52.85	−1.86	−4.89	3.03	8.27	3.37
(c)	−52.85	−2.13	−4.70	2.57	6.93	3.41
(d)	−52.85	−2.13	−4.70	2.57	6.93	3.41