. 2014 Dec 15;54(1):205–214. doi: 10.1021/ic502152r

Table 3. Calculated L Kβ″ Intensities and Orbital Coefficients for Hypothetical [Cr^III(NH₃)₅L]ⁿ⁺ Complexes.

	L	equilibrium Cr–L distance (Å)	L 2s %^a	calculated Kβ″ intensity at equilibrium Cr–L distance	calculated Kβ″ intensity at Cr–L distance of 1.9 Å
Carbon	CH₃	2.08	46.8	5.4	10.2
	η¹-C₆H₅	2.06	4.4	1.7	1.3
	CO	2.10	45.1	5.6	14
	NHC^b	2.13	12.5	0.8	3.3

Nitrogen	pyridine	2.08	6.8	1.8	0.8
	tBuN	1.85	33.9	6.3	5.2
	N	1.81	100.0	27.4	19.2

Oxygen	THF	2.03	49.2	3.6	7.6
	tBuO	1.87	43.4	7.5	6.4
	O	1.77	100.0	27.0	14.8

Fluorine	F	1.85	100.0	15.8	11.8

Calculated donor-atom 2s character from Löwdin population analysis of unbound ligand L.

NHC = 1,3-dimethylimidazolium-2-yl.

Table 3. Calculated L Kβ″ Intensities and Orbital Coefficients for Hypothetical [CrIII(NH3)5L]n+ Complexes.