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. 2017 Feb 16;8(4):3178–3186. doi: 10.1039/c6sc05391b

Table 1. Calculated and crystallographic bond lengths (Å) a and Wiberg Bond Indices b (WBI).

Compound Rh–Pave Rh–N Rh–Cave C–C C–Xave (ligand)
(PNP)Rh(C2H4) 2.332 2.098 2.165 1.394 1.088
0.462 0.378 0.453 1.474 0.930
(PNP)Rh(C2F4) 2.378 2.100 2.048 1.416 1.346
2.3309(11) 2.054(3) 2.006(3) 1.354(7) c 1.369(3)
0.436 0.352 0.594 1.186 0.858
(PNP)Rh Created by potrace 1.16, written by Peter Selinger 2001-2019 CH2 2.338 2.216 1.850 — 1.104
0.476 0.225 1.250 0.955
(PNP)Rh Created by potrace 1.16, written by Peter Selinger 2001-2019 CF2 2.331 2.156 1.864 — 1.325
2.302(12) 2.043(3) 1.821(4) 1.341(5)
0.462 0.297 1.168 0.911
[(PNP)Rh Created by potrace 1.16, written by Peter Selinger 2001-2019 CH]+ 2.378 2.075 1.728 — 1.110
0.440 0.332 1.714 0.942
[(PNP)Rh Created by potrace 1.16, written by Peter Selinger 2001-2019 CF]+ 2.384 2.061 1.740 — 1.247
2.337(16) 2.019(4) 1.702(7) 1.257(8)
0.432 0.341 1.587 1.065
[(PNP)Rh Created by potrace 1.16, written by Peter Selinger 2001-2019 C–CF3]+ 2.384 2.054 1.734 — 1.499
0.453 0.330 1.770 0.960
(PNP)Rh(CO) 2.336 2.117 1.855 — 1.152
0.462 0.291 1.041 2.031
[(PNP)Rh(NO)]+ 2.393 2.019 1.778 (Rh–N) — 1.141 (NO)
0.439 0.445 1.151 1.917

a DFT calculated (M06/LACV3P**++) values are in plain text; X-ray crystallographic values are in bold.

b WBI values are in italics.

c This crystallographic value is questionable. See discussion in the text.