Table 1.

Calculated spectroscopic parameters for homochiral and heterochiral dimers of styrene oxide.

	[0]RR	[1]RR	[3]RR	[5]RR	[7]RR	[2]RS	[4]RS	[6]RS	[8]RS	[9]RS
A/MHz	488.65	576.58	517.06	535.83	512.14	477.33	543.67	488.65	634.72	517.33
B/MHz	442.62	392.81	358.59	364.28	370.22	405.81	336.13	399.56	357.27	358.60
C/MHz	340.22	280.20	324.15	304.66	307.60	374.47	320.76	354.73	274.40	334.80
∣μa∣/D	0.0	0.6	1.7	1.5	1.2	0.5	2.1	3.5	0.2	3.0
∣μb∣/D	0.0	0.5	1.3	2.2	0.9	0.6	2.6	0.6	0.2	1.4
∣μc∣/D	0.0	0.1	2.4	1.3	1.6	1.2	0.4	0.5	0.1	1.0
ΔEZPVE/kJ mol−1	0	+0.1	+0.9	+1.2	+1.7	+0.2	+1.0	+1.5	+1.9	+2.0
ΔECCSD(T)/kJ mol−1	0	+1.1	+2.9	+3.2	+3.4	+0.8	+3.5	+3.6	+3.3	+4.4
ECP/kJ mol−1	−29.1	−29.4	−29.3	−29.0	−28.7	−28.8	−28.6	−28.0	−27.4	−27.5
ΔEelec/kJ mol−1	−22.3	−23.6	−22.3	−22.0	−21.0	−23.0	−21.8	−22.0	−21.9	−22.1
ΔEexch/kJ mol−1	+49.7	+48.4	+44.7	+44.6	+48.0	+51.5	+44.2	+51.8	+49.5	+47.0
ΔEind/kJ mol−1	−5.9	−6.5	−6.2	−6.4	−5.8	−6.1	−6.4	−6.4	−5.9	−6.0
ΔEdisp/kJ mol−1	−52.7	−49.6	−47.2	−46.2	−49.5	−53.1	−45.5	−51.9	−49.7	−47.3
ΔEtotal/kJ mol−1	−31.3	−31.3	−31.0	−29.9	−28.3	−30.8	−29.6	−28.4	−27.9	−28.5

Predicted rotational constants, dipole moment components and relative zero-point corrected electronic energies using the B3LYP-D3(BJ)/def2-TZVP level of theory; single-point energies ΔE_CCSD(T) calculated using the DLPNO-CCSD(T) method; counterpoise-corrected interaction energies (E_CP); energy (kJ mol⁻¹) decomposition obtained from an SAPT2+(3)/aug-cc-pVDZ calculation on all dimers using Psi4 (ref. ⁸⁰). ΔE_elec is the electrostatic energy, ΔE_exch represents the repulsion due to exchange, ΔE_ind is the induction energy accounting for charge transfer interactions and ΔE_disp is the energy contribution from dispersion interactions.