. 2021 Aug 5;143(32):12473–12479. doi: 10.1021/jacs.1c06414

Table 1. Comparison between Computed and Experimental ¹⁰³Rh Chemical Shifts^a^,^b.

complex	δ_exp	δ_calc	q	HOMO	LUMO	ΔE
1	0	0	–0.504	–0.1882	–0.0601	0.1281
2	78	80	–0.492	–0.1953	–0.0709	0.1244
3	161	152	–0.48	–0.2053	–0.0790	0.1263
4	184	169	–0.48	–0.2030	–0.0828	0.1202
5	269	275	–0.467	–0.2133	–0.0906	0.1227
6	382	346	–0.455	–0.2238	–0.0997	0.1241

The shift of compound 1 (δ_Rh = 7301 ppm) served as a reference.

Geometry optimization is as follows: B3LYP-D3/def2-TZVPP, CPCM (MeCN)). NMR shifts are as follows: GIAO-ZORA-TPSSh/decontracted SARC-ZORA-TZVPP (Rh), def2-TZVPP (other nuclei), CPCM(MeCN); q is the Löwdin atomic charges at Rh; and ΔE is the HOMO – LUMO gap.

Table 1. Comparison between Computed and Experimental 103Rh Chemical Shiftsa,b.

Table 1. Comparison between Computed and Experimental ¹⁰³Rh Chemical Shifts^a^,^b.