Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria

Table 4

Comparison of our results (Geom. and NMR) with NICS, ASE’s, and NMR shielding values [59] for five membered heterocyclic rings.

Molecule	ppm	ASE’s	NICS	HOMA	Geom.	NMR
Pyrrole	2.04	20.59	−10.60	0.493	64.5	68.1
Thiophene	2.39	18.59	−10.99	0.999	50.3	48.9
Oxazole	2.15	12.39	−9.45	0.08	40.1	34.1
Isoxazole	1.99	19.29	−10.58	0.261	64.6	63.5
Thiazole	2.54	19.43	−11.39	0.929	42.2	38.9
Isothiazole	2.63	20.18	−11.66	0.994	58.5	59.1
Pyrazole	2.29	23.9	−11.93	0.821	81.6	86.1
Imidazole	2.29	18.98	−10.83	0.811	59.1	56.9
1,2,3-Triazole	2.92	26.66	−13.61	0.819	80.9	81.8