Table 7.

Net atomic charges (q, ē) as obtained by QTAIM analysis.

	PyO	4-NO2-PyO
q(O1)	−0.568	−0.521
q(N1)	−0.555	−0.521
q(O2)	–	−0.465
q(N2)	–	0.402
q(C3)	0.391	0.395
q(C2)	0.020	0.058
q(C1)	0.007	0.241
q(ring)∗	0.274	0.626
q(R)∗	0.034	−0.529

^∗q(ring) – total charge of the heterocyclic ring (C1–C2–C4–N1–C5–C3). q(R) - total charge of the substituent.