SCH-CN H Si CN CN Si H PPT:

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SCH-CN H Si CN CN Si H PPT: https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/PPT-160113.ppt PXP: https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/CN-150113.pxp https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/CN-150113a.pxp https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/CN-150113b.pxp https://notendur.hi.is/~agust/rannsoknir/SCH/Jan13/PXP-170113.pxp XLS: https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/SCH-CN-Sp.%20vs%20T-150113.xls H Si CN CN Si H

C3, C5 TM 170 TC 158.6453 155 145.3685 150 141.018 145 136.6562 140 132.2453 136 128.6521 131 124.0383 128 121.1835 125 118.2479 122 115.2172 119 112.0763 117 109.9132 eq ax ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/CN-150113a.pxp

Exp. Calc. T(K) keq,ax(s-1) 159 145 7100 141 3600 137 1600 132 910 129 580 124 270 121 180 118 120 115 86 112 57 110 50 Dd/ppm https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/CN-150113b.pxp

<T>(ca. coalescence point) 120 K K(eq->ax) 0,550387597 - parameter value unit R 8,315 J K-1 mol-1 <T>(ca. coalescence point) 120 K K(eq->ax) 0,550387597 - %a(e) (low field; Cl eq) 64,5 %b(a) (high field: Cl3 ax) 35,5 DG(eq->ax) 595,8188358 J mol-1 0,595818836 kJ mol-1 0,142400702 kcal mol-1 conversion factor 0,239 kcal/kJ kB 1,381E-23 J K-1 h 6,626E-34 J s DG# eq (eq->#; see below) G ax Si CN Si CN https://notendur.hi.is/agust/rannsoknir/SCH/Jan13/SCH-CN-Sp.%20vs%20T-150113.xls

Coefficient values ± one standard deviation a =4.2888 ± 0.202 Tc k(eq->ax) k(ax->eq) sum check 109,91319 49,7 90,3 140 112,07631 57,155 103,845 161 115,21722 85,91 156,09 242 118,24791 122,12 221,88 344 121,18354 178,565 324,435 503 124,03831 270,865 492,135 763 128,65213 582,555 1058,445 1641 132,24532 905,96 1646,04 2552 136,65616 1576,555 2864,445 4441 141,01798 3616,74 6571,26 10188 145,36847 7092,9 12887,1 19980 158,64527 2484996 4514993,6 7E+06 kcal mol-1 DG#(eq->#) 5,363286191 5,44204887 5,507576707 5,575902301 5,628734365 5,664363981 5,688605288 5,738675943 5,788537779 5,749407883 5,740986019 4,445711097 DG# (eq->#) Coefficient values ± one standard deviation a =4.2888 ± 0.202 b =0.010625 ± 0.0016 Average: 5,626193211 +/- 0,111992505 DG# = DH# -TDS# => DH# = 4.29 kcal mol-1; DS# = + 0.010625 kcal mol-1K-1 / +10.6 cal mol-1K-1 Tcorr https://notendur.hi.is/~agust/rannsoknir/SCH/Jan13/PXP-170113.pxp

Analysis results: K (eq -> ax): + 0.55 DG(eq ->ax): + 0.14 kcal /mol (for T = 120 K) Average DG# (eq->#): 5.6 +/- 0.1 kcal/mol for temperature range 110 – 145 K