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. 2011 Jan 5;16(1):319–335. doi: 10.3390/molecules16010319

Table 2.

Chemical shifts (δ, ppm) in CD3Cl calculating GIAO nuclear magnetic shielding tensors (σcalc) for hexamethylene-1,6-bis(N,N-dimethyl-N-dodecylammonium bromide) (1) and ethylene-1,2-bis(N,N-dimethyl-N-dodecylammonium bromide) (5). The predicted GIAO chemical shifts were computed from the linear equation δexp. = a + b·σcalc with a and b determined from the fit the experimental data ( r is the correlation coefficient).

δexp. δcalc σcalc δexp. δcalc σcalc
Hexamethylene-1,6-bis(N,N-dimetyl-N-dodecyldodecylammonium bromide) (1)
Carbon-13 Proton
C (a) 13.84 14.98 199.37 H (a) 0.88 1.16 32.767
C (b) 22.63 21.93 193.49 H (b) 1.25 1.27 32.644
C (c) 31.60 30.49 186.25 H(c) 1.25 1.21 32.711
C (d) 29.17 29.62 186.98 H (d) 1.25 1.22 32.699
C (e) 29.17 29.35 191.11 H (e) 1.25 1.24 32.676
C (f) 26.06 24.74 191.23 H (f) 1.25 1.22 32.704
C(g)
C(h)
C(i)
C(j)
C(k)
C(l)
a		 22.38
64.38
50.73
63.81
21.51
24.42
 24.60
67.19
49.27
61.86
23.33
22.38
250.5599		 155.19
170.35
159.70
192.31
193.11		 H(g)
H(h)
H(i)
H(j)
H(k)
H(l)
 1.72
3.52
3.39
3.69
1.98
1.56		 2.03
2.92
3.35
4.03
1.78
1.54
30.40303		 31.787
30.790
30.308
29.54
732.06
832.339
b -1.1816 -0.892456
r2 0.98999 0.93883
Ethylene-1,2-bis-(N,N-dimethyl-N-dodecylammonium bromide) (5)
Carbon-13 Proton
C (a) 14.3 15.84 199.21 H (a) 0.88 1.24 32.732
C (b) 22.99 22.64 192.97 H (b) 1.30 1.35 32.568
C (c) 31.84 30.32 185.92 H(c) 1.25 1.29 32.648
C (d) 29.53 29.62 186.56 H (d) 1.25 1.30 32.637
C (e) 29.53 29.31 186.85 H (e) 1.25 1.31 32.620
C (f) 26.20 24.67 191.10 H (f) 1.25 1.31 32.623
C(g)
C(h)
C(i)
C(j)
a		 22.60
65.54
51.29
56.51
 23.77
62.89
50.24
60.78
232.9141		 191.93
156.04
167.64
157.57
 H(g)
H(h)
H(i)
H(j)
 1.81
3.67
3.43
4.55
 1.33
3.69
3.11
4.71
22.6482		 32.598
28.976
29.866
27.423
b -1.0897 -0.6541
r2 0.98592 0.96714