A. Semeniuk et al. / Journal of Molecular Structure 875 (2008) 32–41
41
Table 8
Results of natural population analysis (NPA) of charges
7. Supplementary materials
Charges in ATChCo Charges in AQ_100
CCDC 297105 for compound ADChM, CCDC 626826
for AQ, CCDC 626827 for AQ_100, CCDC 626825 for
ATChCo contain the supplementary crystallographic data
for this paper. These data can be obtained free of charge
the Cambridge Crystallographic Data Centre, 12 Union
Road, Cambridge CB2 1EZ, UK; fax: C44 1223 336033;
or deposit@ccdc.cam.ac.uk).
Crystal
Optimized
Crystal
Optimized
C 1
C 2
Cl 1
C 3
C 4
ꢁ0.22567
0.00750
0.10138
ꢁ0.15782
ꢁ0.14470
ꢁ0.11748
0.21778
ꢁ0.26112
ꢁ0.01104
0.11045
ꢁ0.21370
ꢁ0.18992
ꢁ0.11705
0.21251
ꢁ0.19909
ꢁ0.03464
ꢁ0.00789
ꢁ0.21038
ꢁ0.16837
ꢁ0.12136
0.19118
ꢁ0.23417
ꢁ0.04013
ꢁ0.00580
ꢁ0.25287
ꢁ0.21194
ꢁ0.11864
0.18815
C 9
C 8
N 1
C 7
ꢁ0.45855
ꢁ0.50630
ꢁ0.47522
ꢁ0.47722
0.13963
0.09256
0.08713
0.04984
Acknowledgement
C 6
C 5
ꢁ0.30317
0.28964
ꢁ0.34587
0.29176
ꢁ0.31460
0.22968
ꢁ0.34917
0.23027
This work has been supported by grant of Polish Minis-
try of Education and Science, No. 1 T09A 06930
N 2
C 10
C 15
C 11
C 12
C 13
O 1
C 14
C 16
N 3
C 17
C 18
C 19
C 20
ꢁ0.47409
ꢁ0.56395
ꢁ0.52755
ꢁ0.60753
0.12984
0.10533
0.12741
0.11848
ꢁ0.21216
ꢁ0.15904
ꢁ0.22567
0.34046
ꢁ0.67048
ꢁ0.11912
ꢁ0.22568
ꢁ0.40175
ꢁ0.20937
ꢁ0.63759
ꢁ0.20899
ꢁ0.63549
ꢁ0.21194
ꢁ0.20851
ꢁ0.28106
0.35934
ꢁ0.69480
ꢁ0.14058
ꢁ0.27869
ꢁ0.45092
ꢁ0.26844
ꢁ0.73207
ꢁ0.26668
ꢁ0.73077
ꢁ0.21997
ꢁ0.21163
ꢁ0.22959
0.32256
ꢁ0.69230
ꢁ0.09772
ꢁ0.24023
ꢁ0.54562
ꢁ0.21393
ꢁ0.64764
ꢁ0.21400
ꢁ0.63064
ꢁ0.24131
ꢁ0.24651
ꢁ0.27430
0.33447
ꢁ0.71817
ꢁ0.12120
ꢁ0.27600
ꢁ0.54619
ꢁ0.26983
ꢁ0.69679
ꢁ0.26478
ꢁ0.71251
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