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0.004 0.0045 0.005 0.0055 0.006 0.0065
0
5
10
15
20
25
30
f(x) = - 2720.5035x + 28.8
R = 1
f(x) = - 6742.0084872426x + 55.6898574538
R = 0.9686670412
f(x) = - 6670.0628563397x + 53.5140352217
R = 0.9993078992
E* vs. 1/(Eb,LU-Ea,HO)
BDN reac
"iear (B
#$D reac
"iear (#
#%D reac
"iear (#
1/(Eb,LU - Ea,HO), mol/kcal
Activation Energy, E* (kcal/mol)
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BDN reactio!& (')
(B) (*ca,o) &"/ (e) a&$ (e) (*ca,o) 1,
$ 26.2 1.5 -9.03 242.8218 0.004118
BDN 24.5 1 -9.03 231.2918 0.004324
B 14.5 -1.62 -9.03 170.8746 0.005852
#$D reactio!& (')
(B) (*ca,o) &"/ (e) a&$ (e) (*ca,o) 1,
BDN 24.8 1 -8.25 213.305 0.004688
#$D 24.3 1.4 -8.25 222.529 0.004494
'#R 20 0 -8.25 190.245 0.005256
'# N 21.2 -0.02 -8.25 189.7838 0.005269
'N 12.6 -1.4 -8.25 157.961 0.006331
#%D reactio!& (')
(B) (*ca,o) &"/ (e) a&$ (e) (*ca,o) 1,
#%D 16.7 1.2 -8.55 224.835 0.004448
'N 12.3 -1.4 -8.55 164.879 0.006065
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0.005 0.0055 0.006 0.0065 0.007 0.0075 0.008 0.0085 0.009 0.0095
0.01
-8
-6
-4
-2
0
2
4
6
f(x) = 3480.5141818051x - 29.1920089578
R = 0.9378864529
f(x) = 2987.8750999568x - 24.8097224804
R = 0.9828861059
!art "itle
'N910
"iear ('N
'N Rx!
"iear ('N
1/(Eb,LU - Ea,HO), mol/kcal
log1#(k)
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0.006 0.0065 0.007 0.0075 0.008 0.0085 0.009 0.0095 0.01
0
1
2
3
4
5
6
7
8
f(x) = - 2026.3240320193x + 20.4884708872
R = 0.9378864529
f(x) = - 1739.513992319x + 17.9371431406
R = 0.9828861059
'N9
"iea
'N9
'N R
"iea
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'N910e (iee& ') a&$ -7 e o10(') 6
R 0.582191
(B) o10* (",o,!) &"/ (e) (*ca,o) 1, ,R
'# -6.31 0 161.42 0.006195 12.31 7.166771
'N -2.01 -1.4 129.136 0.007744 8.01 4.66335'# N -6.05 -0.02
160.9588 0.006213 12.05 7.015402
c12D#N -3.88 -0.8 142.972 0.006994 9.88 5.752047
t12D#N -3.86 -0.8 142.972 0.006994 9.86 5.740403
11D#N -0.9 -1.54 125.9076 0.007942 6.9 4.017118
ri#N 0.77 -2.1 112.994 0.00885 5.23 3.044859
#N 4.11 -2.4 106.076 0.009427 1.89 1.100341
'N9e (iee& ') a&$ -7.3 e
(B) o10* (",o,!) &"/ (e) (*ca,o) 1, ,R 11D#N -1.72 -1.54
132.8256 0.007529 7.72 4.494515
'N (iee& ') a&$ -7.6 e
(B) o10* (",o,!) &"/ (e) (*ca,o) 1, ,R
'N -5.46 -1.4 142.972 0.006994 11.46 6.671909
11D# -3.59 -1.54 139.7436 0.007156 9.59 5.583212
#N -0.25 -2.4 119.912 0.008339 6.25 3.638694
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*ca,o
