Electrochemical investigations and theoretical studies of biocompatible niacin-modified carbon paste electrode interface for electrochemical sensing of folic acid

Journal of Analytical Science and Technology

Table 2 NBO analysis results of two conformers (N1 and N2) of Niacin at B3LYP/6-311G** level

Donor(i)	ED_i/e	Acceptor (j)	ED_j/e	E⁽²⁾/ kcalmol⁻¹	E(j)-E(i)/ a.u	F(i.j)/ a.u
N1
Π C1-C2	1.61973	Π* C3-C4	0.35251	25.33	0.28	0.076
		Π* C5-N6	0.33157	15.45	0.27	0.059
Π C3-C4	1.62896	Π* C1-C2	0.29389	15.91	0.28	0.061
		Π* C5-N6	0.33157	28.38	0.27	0.08
		Π* C11-O12	0.24265	21.48	0.27	0.071
Π C5-N6	1.70191	Π* C1-C2	0.29389	27.95	0.32	0.084
		Π* C3-N4	0.35251	12.97	0.32	0.058
Π C11-O12	1.98358	Π* C3-N4	0.35251	4.27	0.41	0.041
LP (2) O12	1.84498	σ* C4-C11	0.06812	18.23	0.68	0.102
LP (2) O13	1.82621	Π* C11-O12	0.24265	43.58	0.35	0.112
LP (1) N6	1.91913	σ* C4-C5	0.03309	9.79	0.89	0.084
N2
Π C1-N6	1.69677	Π* C2-C3	0.27915	12.65	0.32	0.057
		Π* C4-C5	0.33577	28.72	0.32	0.086
Π C2-C3	1.63728	Π* C1-N6	0.36346	29.9	0.27	0.08
		Π* C4-N5	0.33577	16.97	0.28	0.062
Π C4-N5	1.61608	Π* C1-N6	0.36346	15.69	0.27	0.058
		Π* C2-C3	0.27915	23.09	0.29	0.075
		Π* C11-O12	0.24458	21.87	0.27	0.071
Π C11-O12	1.9839	Π* C4-C5	0.33577	4.21	0.41	0.04
LP (2) O12	1.84618	σ* C4-C11	0.06856	18.22	0.68	0.102
LP (2) O13	1.82387	Π* C11-O12	0.24458	43.24	0.35	0.112
LP (1) N6	1.91901	σ* C4-C5	0.33577	9.86	0.89	0.084