. 2018 Jan 2;3(1):22–29. doi: 10.1021/acsomega.7b01642

Table 1. Selected Geometrical Parameters of Parent and Brominated [2.2]Paracyclophanes 1–2^a.

cyclophane	method	d (d′) (Å)	α/β (deg)	Φ (deg)
PCP^b	calc	3.08 (2.78)	11.9/11.0	7.1
		[3.08 (2.77)]	[12.2/11.5]	[17.6]
	exp^c	3.10 (2.78)	12.5/11.0	12.6
1	calc	3.08 (2.78)	12.0/11.3	17.0/11.0
p-2	calc	3.08 (2.77)	12.0/11.5	17.9
m′-2	calc	3.08 (2.77)	11.9/11.3	18.3/8.6
m′-2	exp^d	3.09 (2.76)	13.6/10.0	20.6/10.1
o′-2	calc	3.08 (2.77)	12.0/11.5	18.0
o′-2	exp^e	3.08 (2.77)	11.5/11.8	19.4

Selected structural parameters: d, the interplanar distance between the mean planes defined by the unbridged atoms of the (bromo)benzene unit; d′, the averaged distance of the two sets of the facing bridgehead atoms; α, the averaged deformation angle between the mean plane and the bridgehead atom; β, the additional deformation angle of the linker atom from the mean plane; Φ, the dihedral angle around bridgehead and linker atoms. Geometries were optimized at the DFT-D3(BJ)-TPSS/def2-TZVPP level. The values for SCS-MP2 geometry are within brackets.¹³

Parent [2.2]paracyclophane.

Ref (13).

Ref (22).

Ref (23).

Table 1. Selected Geometrical Parameters of Parent and Brominated [2.2]Paracyclophanes 1–2a.

Table 1. Selected Geometrical Parameters of Parent and Brominated [2.2]Paracyclophanes 1–2^a.