Table 5. Interacting Distances (d, Å)^a between GR/3BGR/3NGR and Various m- and p-Substituted and Several Di- and Tri-Substituted Nitrobenzene Derivatives for Their Optimized Geometries at the DFT/M06/cc-pVDZ Level of Computations.

	d (GR)			d (3BGR)			d (3NGR)
substituents	m-	p-	others	m-	p-	others	m-	p-	others
–Hb	3.34			3.38			3.24
–NH2	3.41	3.33		3.40	3.34		3.26	3.24
–OH	3.28	3.40		3.32	3.36		3.22	3.26
–OCH3	3.46	3.37		3.44	3.45		3.33	3.32
–OC2H5	3.44	3.50		3.46	3.46		3.34	3.33
–CH3	3.48	3.36		3.42	3.47		3.36	3.40
–NO2	3.30	3.30		3.47	3.47		3.26	3.30
–CN	3.41	3.37		3.41	3.35		3.33	3.32
–Cl	3.40	3.36		3.41	3.37		3.37	3.27
–Br	3.44	3.34		3.49	3.40		3.41	3.34
–I	3.42	3.44		3.48	3.52		3.40	3.45
3-NO2, 4-OH			3.33			3.41			3.34
3,5-di-NO2, 4-OH			3.27			3.28			3.26
3,5-di-NO2, 4-CH3			3.38			3.39			3.34

^aThe definition of the distance d is explained in Scheme 1.

^bNitrobenzene.