Table 2.

ESP charges and exposed areas on the nitrogen atoms [Ų] for optimised forms of the diamines analysed herein.

Amine		ESP charge on N		Exposed area on N [Å2]
		B3LYP	MP2	B3LYP	MP2
PZ	N1	−0.584	−0.640	4.71	4.80
	N2	−0.584	−0.640	4.71	4.80
2,6-DMPZ	N1	−0.718	−0.752	4.21	4.25
	N2	−0.752	−0.778	4.70	4.82
2,5-DMPZ	N1	−0.746	−0.785	4.45	4.54
	N2	−0.746	−0.785	4.45	4.54
HHPY	N1	−0.874	−0.907	4.91	4.96
	N2	−0.874	−0.907	4.91	4.96
MHHPY	N1	−0.851	−0.881	4.77	4.83
	N2	-0.728	-0.759	4.57	4.65
DMHHPY	N1	−0.959	−0.979	4.50	4.57
	N2	−0.957	−0.982	4.51	4.57
HHPZ	N1	−0.525	−0.551	6.82	6.89
	N2	−0.386	−0.402	5.71	5.77