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Behavior of Ambidentate Phosphinoyldithioformate Ligands in Organometallic Compounds

Explore the fluxional coordination behavior of [S2CP(O)R2]- ligands in alkyl lead(IV) and mercury(II) compounds. Calculation results, coefficients values, and thermodynamic properties are presented. Manuscript version 170207SS.

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Behavior of Ambidentate Phosphinoyldithioformate Ligands in Organometallic Compounds

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  1. Fluxional Coordination Behavior of the AmbidentatePhosphinoyldithioformate Ligands, [S2CP(O)R2]-, (R = Ph, CH2Ph) in Organometallic Alkyl Lead(IV) and Mercury(II) Compounds. 6 6´

  2. Exp. Calc. T(K) 283 265 245 230 215 200 190 k6-6´ (s-1) 77000 3900 390 74 47 6 2 Dd (ppm) https://notendur.hi.is/~agust/rannsoknir/SNO/PXP-170125a.pxp Gr:7Lay:0

  3. https://notendur.hi.is/~agust/rannsoknir/SNO/XLS-170123.xlsx sheet: “Simul.” 66´ DG# # (6->#; seebelow) 6 G 6´

  4. DG# (6 ->#) kcal/mol Usethis Coefficient values ± one standard deviation a =11.388 ± 1.23 b =-0.0020142 ± 0.00525 NB:Not significant variation DG# = DH# -TDS# => DH# = 11.4 kcal mol-1; DS# = -0.0020142 kcal mol-1K-1 / - 2 cal mol-1K-1 T Usethis https://notendur.hi.is/~agust/rannsoknir/SNO/PXP-170125a.pxp Gr:8 https://notendur.hi.is/~agust/rannsoknir/SNO/XLS-170123.xlsx sheet: “Simul.”

  5. Summary: K (6 -> 6´): + 0.28 DG(6 -> 6´): + 2.5 kJ/mol (for Tc = 238 K) DG(6 -> 6´): + 0.60 kcal /mol (for Tc= 238 K) AverageDG#(6 -> #): 45.7 +/- 1.7 kJ / mol 10.9 +/- 0.4 kcal/mol for temperaturerange190 – 283 K

  6. Graphicalabstract: #

  7. Exp. Calc. T(K) 283 265 245 230 215 200 190 k6-6´ (s-1) 77000 3900 390 74 47 6 2 Dd (ppm)

  8. https://notendur.hi.is/~agust/rannsoknir/SNO/XLS-170123.xlsx sheet: “Simul.” 19 81 22 78 22 78 25 75 Manuscript, version 170207SS

  9. 27.2(17) 27.2(56) 245 26.2(120) 230 31.8 25.9(29) [19][81] 215 31.8(77) 25.9(25) [22][78] 200 31.6(28) 25.9(18) [22][78] 31.5(24) 25.9(18) [25][75] Ref: https://notendur.hi.is/~agust/rannsoknir/SNO/XLS-170123.xlsx sheet: “Table 6”

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