1. SCH-CN H Si CN CN Si H PPT:
PXP:
XLS: H Si CN CN Si H

2. C3, C5 TM
170 TC
155
150
145
140
136
131
128
125
122
119
117 eq ax
ppm

3. 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

4. <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, -
%a(e) (low field; Cl eq)
64,5
%b(a) (high field: Cl3 ax)
35,5
DG(eq->ax)
595,
J mol-1 0,
kJ mol-1 0,
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

5. 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 ,6
7E+06
kcal mol-1
DG#(eq->#) 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4,
DG#
(eq->#)
Coefficient values ± one standard deviation
a = ± 0.202
b = ±
Average: 5,
+/- 0,
DG# = DH# -TDS# =>
DH# = 4.29 kcal mol-1; DS# = kcal mol-1K-1 / cal mol-1K-1
Tcorr

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