SCH-I Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”))

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SCH-I Summary of spectra vs T, (slides: 3-7 (“hot”); 9-10(“cold”)) calc. vs. exp. chemical shift differences for ax.-eq. (C2-C6, C3-C5, C4) (slides 7,10) DNMR-analysis for C3-C5 (slides: 12-15) PPT´s: https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.ppt IGOR´s: https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp XLS´s : https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls https://notendur.hi.is/agust/rannsoknir/SCH/July12/ibrcl-silacyclo-nmr.xlsx H Si I I Si H

TNMR [K] z Tcorr [K] file names i: size/K 190 -0.126871448 177.5581 SCH-Br-190-160712i b 64 180 -0.315668246 167.8895 168 -0.542224404 156.8409 155 -0.787660241 145.3685 150 -0.88205864 141.018 omerkt 146 -0.957577359 137.5312 a 142 -1.033096079 134.0182 3 138 -1.108614798 130.4577 2 134 -1.184133517 126.8255 130 -1.259652236 123.0949 127 -1.316291276 120.2147 123 -1.391809995 116.2389 https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls

SCH-I C3,C5 C4 C2,C6 ppm TNMR [K] Tcorr [K] 190 177.5581 180 167.8895 168 156.8409 155 145.3685 150 141.018 146 137.5312 142 134.0182 138 130.4577 134 126.8255 130 123.0949 127 120.2147 123 116.2389 C3,C5 C4 C2,C6 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

SCH-I C2,C6 ppm TNMR [K] Tcorr [K] 190 177.5581 180 167.8895 168 156.8409 155 145.3685 150 141.018 146 137.5312 142 134.0182 138 130.4577 134 126.8255 130 123.0949 127 120.2147 123 116.2389 C2,C6 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

SCH-I C3,C5 ppm TNMR [K] Tcorr [K] 190 177.5581 180 167.8895 168 156.8409 155 145.3685 150 141.018 146 137.5312 142 134.0182 138 130.4577 134 126.8255 130 123.0949 127 120.2147 123 116.2389 C3,C5 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

SCH-I C4 ppm TNMR [K] Tcorr [K] 190 177.5581 180 167.8895 168 156.8409 155 145.3685 150 141.018 146 137.5312 142 134.0182 138 130.4577 134 126.8255 130 123.0949 127 120.2147 123 116.2389 C4 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

Calc, ax.-eq = +0.33 -4.71 -3.12 C3,C5 C2,C6 C4 ppm

NEW “Colder” spectra added: Comments: Chemical shift calculations seem to overestimate abs(ax.-eq.) spacings for C2/C6 & C3/C5 Not clear what is the case for C4 NEW “Colder” spectra added:

SCH-I ppm TNMR [K] Tcorr [K] 140 132.2453 135 127.7416 131 124.0383 120.2147 123 116.2389 120 113.1365 TNMR [K] Tcorr [K] 190 177.5581 180 167.8895 168 156.8409 155 145.3685 150 141.018 146 137.5312 142 134.0182 138 130.4577 134 126.8255 130 123.0949 127 120.2147 123 116.2389 ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

SCH-I 131 124.0383 127 120.2147 123 116.2389 120 113.1365 TNMR [K] Tcorr [K] 134 126.8255 130 123.0949 127 120.2147 123 116.2389 ax eq ppm https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-Sp.%20vs%20T-160712.pxp

Not very clear!

DG# eq (eq->#; see below) G ax Si I Si I parameter value unit R 8.315 J K-1 mol-1 <T> 128.5 K K(eq->ax) 5.993007 - %a(e) (low field; Cl eq) 14.3 %b(a) (high field: Cl3 ax) 85.7 DG(eq->ax) -1913.21 J mol-1 -1.91321 kJ mol-1 -0.45726 kcal mol-1 conversion factor 0.239 kcal/kJ kB 1.38E-23 J K-1 h 6.63E-34 J s DG# eq (eq->#; see below) G ax Si I Si I https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls

C3,C5 analysis: DG# (eq->#) Average: +/- DG# = DH# -TDS# => kcal mol-1 DG#(eq->#) 5.132081754 5.313870622 5.44398463 5.493942137 5.53495868 5.67636064 Tc 113.1365063 116.2389281 120.2146635 124.0383143 127.7416497 132.2453248 ksum 336 289 371 631 1055 1340 k(eq->ax) k(ax->eq) 287.952 48.048 247.673 41.327 317.947 53.053 540.767 90.233 904.135 150.865 1148.38 191.62 https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-X-Sp.%20vs%20T-150712.xls Coefficient values ± one standard deviation a =2.3173 ± 0.412 b =0.025479 ± 0.00337 DG# (eq->#) Average: +/- 5.432533077 0.139705 DG# = DH# -TDS# => DH# = 2.32 kcal mol-1; DS# = +0.0255 kcal mol-1K-1 / +25.5 cal mol-1K-1 Tcorr https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 0 Gr:0

Coefficient values ± one standard deviation K0 =-9.2672 ± 8 C3,C5 analysis: Or parabola fit: DG# Coefficient values ± one standard deviation K0 =-9.2672 ± 8 K1 =0.21499 ± 0.131 K2 =-0.00077285 ± 0.000533 (eq->#) Average: +/- 5.432533077 0.139705 Tcorr https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 0 Gr:0

Red: exp./black dots: calc. C3,C5 k(eq->ax): Simulation: Red: exp./black dots: calc. C3,C5 TNMR [K] Tcorr [K] 140 132.2453 135 127.7416 131 124.0383 127 120.2147 123 116.2389 120 113.1365 k(eq->ax): 1100 900 540 320 250 ax eq 290 https://notendur.hi.is/agust/rannsoknir/SCH/July12/SCH-I-T-080812.pxp Lay: 1 Gr:1