Table 7.

Aromaticity indices for pyrrole and its NB isosteres at B3LYP/6-311 + G (d,p).

Criteria	Magnetic Criteria					Geometry Criteria				Electron delocalization Criteria
	NICS(0)iso	NICS(0)zz	NICS(1)iso		NICS(1)zz	HOMA	LOLIPOP			FLU		FLU-π	MCI
													AV1245	NMCBO
Pyrrole	−13.635	−12.384		−10.140	−31.019	0.854	4.562		0.009			0.044	14.481	0.610
First group
PN2B3	−9.303	−1.290	−7.416		−20.578	0.470	2.430			0.667		0.270	6.042	0.478
PN3B2	−10.512	−2.051	−6.953		−21.904	0.762	3.704			0.015		0.110	7.893	0.545
PN3B4	−11.965	−8.972	−8.509		−27.134	0.782	4.112			1.020		0.026	8.977	0.567
PN2B4	−11.948	−11.031	−9.8253		−28.209	0.639	1.853			1.758		0.292	7.699	0.529
Second group
PN3,4B2,5	−8.104	6.1307	−5.118		−14.151	0.683		0.201			0.039	0.004	6.378	0.454
PN2,5B3,4	−6.744	3.547	−5.421		−14.695	0.338		0.189			0.083	0.083	0.581	0.397