Table 3.

Predicted interaction energies (E_int, kcal mol^-1), relative to the unsubstituted case, for, face-ring-substituted dimers (C₆H₆ ^...C₆H₅-Y), corresponding truncated structures (C₆H₆^...H-Y). and face-ring-disubstituted dimers (C₆H₆ ^...Y-C₆H₄-Y)

Y	σmY	σpY	Eint(C6H6 ...C6H5-Y)	Eint(C6H6...H-Y)	Eint(C6H6 ...Y-C6H4-Y)
NHCH3	-0.3	-0.84	-0.68	-0.58	-0.85
NH2	-0.16	-0.66	-0.70	-0.59	-1.40
N(CH3)2	-0.15	-0.83	-0.69	-0.47	-1.34
CH3	-0.07	-0.17	-0.29	-0.11	-0.48
NHOH	-0.04	-0.34	-0.49	-0.31	-0.89
H	0.00	0.00	0.00a	0.00b	0.00a
CH2OH	0.00	0.00	-0.29	-0.01	-0.52
SiH3	0.05	0.10	-0.34	-0.10	-0.32
OH	0.12	-0.37	-0.25	-0.15	-0.47
OMe	0.12	-0.27	-0.29	-0.24	-0.60
SCH3	0.15	0.00	-0.61	-0.42	-1.23
CCH	0.21	0.23	-0.17	0.02	-0.38
SH	0.25	0.15	-0.54	-0.29	-1.06
BF2	0.32	0.48	0.28	0.36	0.54
F	0.34	0.06	0.08	0.23	0.16
CHO	0.35	0.42	0.16	0.24	0.28
COOCH3	0.37	0.45	0.05	0.21	0.18
COOH	0.37	0.45	0.13	0.29	0.24
COCH3	0.38	0.50	0.10	0.14	0.11
OCF3	0.38	0.35	0.05	0.19	-0.03
CF3	0.43	0.54	-0.14	0.04	-0.26
SiF3	0.54	0.69	-0.29	-0.19	-0.47
CN	0.56	0.66	0.13	0.30	0.20
NO	0.62	0.91	0.22	0.26	0.42
NO2	0.71	0.78	0.38	0.46	0.64

^aAbsolute E_int = -1.88 kcal mol^-1.

^bAbsolute E_int = -0.23 kcal mol^-1.