Beilstein J. Org. Chem.2023,19, 36–56, doi:10.3762/bjoc.19.4
best (mean absolute deviation/root mean square deviation (MAD/RMSD) = 6.9/8.5 ppm and 6.6/8.2 ppm, respectively), but for the full set of compounds gave higher deviations (MAD/RMSD = 8.2/12.3 ppm), and failed by over 60 ppm for a three-membered phosphorusheterocycle. Use of the M06-2X functional for
involving a 57-year old report by the Katz group of the first characterized three-membered ring phosphorusheterocycle [87]. The four-membered ring phosphetanes and proposed intermediate structures (30, 30[O], 31, Figure 6) provide examples of novel structures [83] where stereochemistry is also confirmed by
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Graphical Abstract
Figure 1:
Training set of tri- and tetracoordinate phosphorus compounds; chemical shifts are in ppm, referenc...
Beilstein J. Org. Chem.2022,18, 1338–1345, doi:10.3762/bjoc.18.139
; electrochemical properties; phosphacyclopentadienide anion; phosphaferrocene; phosphonium salt; phosphorusheterocycle; Introduction
Among the various heterometallocenes reported to date, phosphaferrocenes are by far the most investigated because of their structural and electronic features [1][2] and remain the
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Graphical Abstract
Scheme 1:
Synthesis of bis(chlorophenyl)acetylenes 3.