. 2021 Mar 16;6(12):8656–8661. doi: 10.1021/acsomega.1c00543

Table 1. Wiberg Bond Index (WBI), Force Constant (k in mDyne Å^–1), Difference in Pyramidalization Angle at B (Δθ_B, in Degrees), and Bond Dissociation Energies (kJ mol^–1) of the Donor–Acceptor Complexes^a.

molecule	bond	wib	force constant (k)	difference (Δθ_B)	BDE
B1–X	B–Ar	0.071	0.0281	0.6	5.8
	B–Kr	0.134	0.0234	1.5	9.6
	B–Xe	0.240	0.0312	3.3	16.7
B2–X	B–Ar	0.078	0.0172	0.9	6.2
	B–Kr	0.134	0.0257	1.5	10.4
	B–Xe	0.253	0.0230	2.7	18.4
B3–X	B–Ar	0.071	0.0262	0.6	6.7
	B–Kr	0.134	0.0177	1.2	10.4
	B–Xe	0.221	0.0107	2.4	18.0
B4–X	B–Ar	0.086	0.0350	0.6	7.5
	B–Kr	0.145	0.0238	1.2	11.7
	B–Xe	0.284	0.0343	2.9	20.0
B5–X	B–Ar	0.053	0.0251	0.6	4.4
	B–Kr	0.083	0.0189	0.9	6.2
	B–Xe	0.137	0.0194	1.5	10.0
B6–X	B–Ar	0.049	0.0322	0.1	5.8
	B–Kr	0.085	0.0247	0.2	9.2
	B–Xe	0.167	0.0242	1.2	15.9
B7–X	B–Ar	0.395 (0.381)	0.314 (0.237)	9.9 (9.9)	20.0 (8.3)
	B–Kr	0.536 (0.516)	0.445 (0.362)	12.9 (12.9)	35.9 (21.0)
	B–Xe	0.667 (0.650)	0.512 (0.443)	15.9 (15.9)	61.5 (40.9)
B8–X	B–Ar	0.226 (0.125)	0.099 (0.025)	6.0 (3.3)	9.6 (0.5)
	B–Kr	0.397 (0.362)	0.206 (0.162)	10.5 (9.9)	21.7 (6.5)
	B–Xe	0.591 (0.566)	0.557 (0.454)	15.3 (15.3)	44.3 (22.8)

Values within parentheses refer to the BP86/def2-TZVPP level.

Table 1. Wiberg Bond Index (WBI), Force Constant (k in mDyne Å–1), Difference in Pyramidalization Angle at B (ΔθB, in Degrees), and Bond Dissociation Energies (kJ mol–1) of the Donor–Acceptor Complexesa.