Z. Dega-Szafran et al. / Journal of Molecular Structure 923 (2009) 72–77
77
Table 5
Experimental and predicted 1H and 13C chemical shifts (d, ppm) and calculated magnetic isotropic shielding tensors (
hydroxybenzoic acid.
r
, ppm) for the complex of pyridine betaine with p-
Atoma
D2O
dexp
8.76
H2O
DMSO-d6
DMSO
Vaccum
b
b
b
dpredict
r
dexp
dpredict
r
dpredict
r
H-2
H-3
H-4
H-5
H-6
H-7A
H-7B
H-12
H-13
H-15
H-16
a
8.34
8.10
8.36
7.96
8.98
5.05
5.46
7.88
6.99
7.08
7.76
23.1439
8.95
8.09
8.53
8.09
8.95
5.04
5.04
7.79
6.84
6.84
7.79
8.39
8.13
8.42
7.98
9.33
4.83
5.27
7.90
6.93
7.03
7.75
23.1609
8.21
7.90
8.13
7.80
9.40
5.25
5.53
8.16
6.78
7.12
7.91
23.6606
8.08
8.57
8.08
8.76
5.23
5.23
7.84
6.90
6.90
7.84
23.4580
23.1129
23.6367
22.0314
27.3959
26.8654
23.7359
24.8870
24.7770
23.8996
26.2399
À0.7734
0.9826
23.4708
23.1264
23.6495
22.0394
27.4021
26.8737
23.7486
24.9009
24.7835
23.9214
27.8252
À0.8392
0.9832
24.0623
23.7662
24.1851
22.1000
27.4996
27.1394
23.7258
25.5184
25.0740
24.0437
26.4020
À0.7690
0.9594
b
r
C-2
C-3
C-4
C-5
C-6
C-7
C-8
C-11
C-12
C-13
C-14
C-15
C-16
C-17
a
147.88
130.55
148.40
130.55
147.88
66.12
173.42
127.43
134.41
117.79
162.15
117.79
134.41
179.00
149.35
130.79
149.47
129.25
153.10
66.37
168.40
127.33
135.45
115.43
167.21
115.83
136.04
173.78
52.9910
69.2792
52.8802
70.6322
49.6980
125.8400
36.2596
72.3193
65.1930
82.7653
37.3041
82.4141
64.6705
31.5439
209.7038
À1.1390
0.9938
144.42
131.51
145.51
131.51
144.42
64.07
165.54
127.02
131.51
115.15
161.74
115.15
131.51
167.32
145.63
128.21
145.82
126.76
149.29
67.39
163.62
125.09
132.57
113.63
162.49
114.06
133.21
168.58
53.1023
69.2971
52.9288
70.6464
49.7037
125.8276
36.3878
72.1979
65.2458
82.8538
37.4388
82.4522
64.6563
31.7671
202.7688
À1.0759
0.9951
149.12
129.80
146.65
128.89
153.33
66.57
163.11
130.91
137.76
114.12
167.61
115.46
137.73
176.73
54.8968
71.1432
56.9796
71.9098
51.3593
124.2971
43.1347
70.2079
64.4449
84.3199
39.3543
83.1995
64.4765
31.6907
214.4226
À1.1895
0.9884
b
r
a
For numbering of atoms see Fig. 1.
The predicted chemical shifts have been determined by linear regression dpredict = a + br.
b
[15] KUMA KM-4 CCD software, KUMA Diffraction, Wrocław, Poland, 1999.
[16] CrysAlis CCD and CrysAlis RED, Version 1.171.32.5, Oxford Diffraction Poland,
Wrocław, Poland.
HÁ Á ÁO(1) and O(5)–HÁ Á ÁO(2) distances are not the same, as in the
crystal.
[17] G.M. Sheldrick, SHELXS-97, Program for Solution of the Crystal Structures,
University of Göttingen, Germany, 1997.
[18] G.M. Sheldrick, SHELXL-97, Program for Crystal Structure Refinement,
University of Göttingen, Germany, 1997.
Acknowledgement
´
DFT calculations were performed at the Poznan Supercomput-
ing and Networking Centre.
[19] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman,
J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar,
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Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa,
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H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E.
Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y.
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