Table 3.

Energies (E_int, kcal · mol^–1) and separations (d, Å) for I···C and I···I noncovalent interactions in XB adducts with CNMes defined by different approaches.

Contact	Einta	Eintb	Eintc	Eintd	dXB
(CNMes)•IPFB (XRD)
I1D···C1A	2.2	3.0	3.0	4.6	3.134
C1A···I1D	0.6	0.8	0.9	1.3	3.831
I1D···I1D	0.3	0.3	0.4	0.4	4.641
(CNMes)•IPFB (gas phase)
I1D···C1A	2.8	3.8	3.8	5.9	2.978
(CNMes)•1,2-FIB (XRD)
I1D1···C1A1	2.8	3.5	3.8	5.5	3.029
I2D2···C1A1	0.6	0.8	0.9	1.3	3.817
I2D2···I1D1	0.9	1.1	1.3	1.7	3.975
I2D1···I2D2	0.6	0.8	0.9	1.3	4.261
(CNMes)2•1,4-FIB (XRD)
I1D···C1A	2.2	3.0	3.0	4.6	3.121
(CNMes)2•1,3,5-FIB (XRD)
I1D···C1A1	1.9	2.7	2.6	4.2	3.186
I2D···C1A2	1.3	1.6	1.7	2.5	3.334

^aE_int = –V(r)/2⁵⁰.

^bE_int = 0.429G(r)⁵¹.

^cE_int = 0.68(−V(r))⁵².

^dE_int = 0.67G(r)⁵².