Journal of Chemistry

Research Article

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

Table 3

Bond fixation in DHPN and % aromaticity of heteroarenes calculated through geometric parameters.


	3	12	18	20	21	22	23	24	25	26	27

C1-C2	1.396	1.384	1.388	1.391	1.385	1.39	1.386	1.381	1.389	1.386	1.382
C2-C3	*1.419*	*1.412*	*1.408*	*1.406*	*1.412*	*1.409*	*1.41*	*1.416*	*1.411*	*1.416*	*1.416*
C3-C4	1.382	1.388	1.391	1.394	1.389	1.393	1.39	1.385	1.39	1.39	1.386
C4-C5	*1.419*	*1.415*	*1.41*	*1.409*	*1.413*	*1.409*	*1.412*	*1.4196*	*1.413*	*1.413*	*1.419*
C5-C6	1.382	1.388	1.391	1.394	1.389	1.393	1.39	1.385	1.39	1.39	1.386
C6-C7	*1.419*	*1.412*	*1.409*	*1.406*	*1.411*	*1.406*	*1.409*	*1.416*	*1.41*	*1.41*	*1.415*
C7-C8	1.399	1.385	1.389	1.3923	1.388	1.391	1.388	1.382	1.389	1.3866	1.382
C8-C9	*1.4296*	*1.42*	*1.414*	*1.413*	*1.419*	*1.413*	*1.419*	*1.425*	*1.419*	*1.418*	*1.4245*
C9-C10	1.393	1.398	1.382	1.383	1.398	1.384	1.38	1.393	1.399	1.398	1.393
C10-C11	*1.454*	*1.419*	*1.415*	*1.400*	*1.41*	*1.412*	*1.419*	*1.424*	*1.413*	*1.41*	*1.421*
C11-C12	1.435	1.419	1.419	1.4	1.3986	1.416	1.413	1.414	1.412	1.4	1.4065
C12-C13	*1.454*	*1.426*	*1.429*	*1.4124*	*1.423*	*1.42*	*1.428*	*1.429*	*1.419*	*1.419*	*1.425*
C13-C14	1.393	1.396	1.38	1.38	1.396	1.381	1.399	1.393	1.399	1.395	1.391
C14-C1	*1.428*	*1.421*	*1.419*	*1.415*	*1.421*	*1.415*	*1.419*	*1.425*	*1.419*	*1.421*	*1.425*

A_av (bold italic)	*1.431*	*1.4196*	*1.414*	*1.4088*	*1.4156*	*1.4119*	*1.416*	*1.4218*	*1.4149*	*1.4151*	*1.4205*
B_av (italic)	1.385	1.3883	1.391	1.3906	1.3862	1.3926	1.3894	1.3848	1.3889	1.3865	1.3838
Bond fixation (A_av − B_av)	0.0454	0.0293	0.0229	0.0182	0.0294	0.0191	0.0266	0.039	0.0259	0.0286	0.0369
% arom.	100.0	64.5	50.3	40.1	64.6	42.2	58.5	81.6	59.1	62.9	80.9