suppmat_649.doc 56KB Jun 05 2011 09:30:57 PM
Electronic Supplementary Information
Intramolecular C-H····Ccarbene Hydrogen Bonds And Competing Interactions In
Mono-Protonated Tripodal Carbenes
Siân T. Howard
a
Colin D. Abernethy
Department Of Chemistry,
b
Department of Pure and Applied Chemistry
Cardiff University,
University of Strathclyde,
Cardiff CF10 3TB,
Glasgow G1 1XL
Wales, U. K.
Scotland, U. K.
Table 1s
Results For Compounds Needed To Calculate
Resonance Energies And Hydrogen-Bond Strengths
B3LYP/6-31+G**
Compound
HF/3-21G Thermal
r(X-N)/Å
Energy (a.u.)
(C3N2H3)-CH3
1.455
-265.50739
293.1
[(C3N2H4)-CH3]+
1.473
-265.92860
333.3
(C3N2H3)-SiH3
1.779
-516.90547
257.1
[(C3N2H3)-SiH3]+
1.851
-517.32661
297.0
(C3N2H3)-PH2
1.767
-568.13694
235.8
[(C3N2H3)-PH3]+
1.828
-568.55549
275.6
C3N2H4
-
C3N2H5+
-
(C3N2H4)2
-226.19421
-226.60810
-
-452.83505
Energy (kJ/mol)
211.6
251.7
473.0
CH4
-
-40.52614
133.5
SiH4
-
-291.88987
92.6
PH3
-
-343.14691
72.4
Table 2s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 1
Atomic number
1
5
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
-0.193644
-1.168255
1.361899
0.431487
-2.431583
2.000096
0.000000
-3.096650
3.096650
-0.977261
-1.073486
2.050747
-0.865099
-2.292683
3.157782
-1.566510
-0.149542
1.716052
-1.323835
-2.632551
3.956386
0.278965
-4.063542
3.784577
y
0.000000
0.000000
1.460785
-0.898093
-0.562692
2.558631
-0.905637
-1.652994
3.575703
-1.787852
-1.787852
1.803777
-1.748221
-0.055556
3.146827
-2.322611
-0.824216
1.077101
-1.895188
0.818087
3.804125
-3.048537
-0.755588
4.531114
-2.023966
-2.507148
z
-2.160345
-0.964516
-0.416872
-0.416872
-0.416872
-0.951621
-0.951621
-0.951621
-0.130265
-0.130265
-0.130265
0.680626
0.680626
0.680626
0.874714
0.874714
0.874714
1.217885
1.217885
1.217885
1.598895
1.598895
1.598895
-0.281494
-0.281494
-0.281494
Q
-0.02432
0.69486
-0.64442
-0.64442
-0.64442
0.09363
0.09363
0.09363
-0.64873
-0.64873
-0.64873
-0.09002
-0.09002
-0.09002
-0.17004
-0.17004
-0.17004
0.24591
0.24591
0.24591
0.22460
0.22460
0.22460
0.43224
0.43224
0.43224
Table 3s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 2
Atomic number
1
6
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
-0.181812
-1.101779
1.283591
0.379218
-2.286800
1.907582
0.000000
-3.014091
3.014091
-0.881198
-1.101446
1.982644
-0.763867
-2.329871
3.093738
-1.414399
-0.243791
1.658190
-1.163649
-2.750884
3.914533
0.240561
-3.953974
3.713413
y
0.000000
0.000000
1.377194
-0.846051
-0.531143
2.421627
-0.882401
-1.539226
3.480372
-1.740186
-1.740186
1.780600
-1.653440
-0.127160
3.131322
-2.227189
-0.904133
1.098109
-1.773960
0.675851
3.848280
-2.931890
-0.916390
4.426768
-2.005052
-2.421716
z
-1.869520
-0.782205
-0.334241
-0.334241
-0.334241
-1.026861
-1.026861
-1.026861
-0.255979
-0.255979
-0.255979
0.808589
0.808589
0.808589
0.855150
0.855150
0.855150
1.450153
1.450153
1.450153
1.555278
1.555278
1.555278
-0.507593
-0.507593
-0.507593
Q
0.31919
0.35337
-0.48553
-0.48553
-0.48553
0.13403
0.13403
0.13403
-0.62447
-0.62447
-0.62447
-0.10649
-0.10649
-0.10649
-0.10973
-0.10973
-0.10973
0.26079
0.26079
0.26079
0.25157
0.25157
0.25157
0.45563
0.45563
0.45563
Table 4s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 3
Atomic number
1
14
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
0.486779
1.125615
-1.612394
-0.329103
2.462430
-2.133327
0.341844
3.028786
-3.370630
1.624793
0.902070
-2.526863
1.529231
2.112150
-3.641381
2.397311
-0.084470
-2.312841
2.189233
2.390807
-4.580040
0.000000
4.019990
-4.019990
y
0.000000
0.000000
1.580790
-1.211958
-0.368832
2.653361
-1.041669
-1.611692
3.694705
-2.143398
-1.551307
1.979695
-2.396960
0.417265
3.321803
-2.985254
-0.336549
1.286551
-2.719408
1.432857
4.024620
-3.908241
-0.116379
4.641885
-2.320942
-2.320942
z
2.300228
0.836919
0.206625
0.206625
0.206625
0.524314
0.524314
0.524314
-0.035045
-0.035045
-0.035045
-0.513435
-0.513435
-0.513435
-0.668080
-0.668080
-0.668080
-0.803365
-0.803365
-0.803365
-1.152189
-1.152189
-1.152189
0.025342
0.025342
0.025342
Q
-0.18112
2.00797
-0.86680
-0.86680
-0.86680
0.10822
0.10822
0.10822
-0.62231
-0.62231
-0.62231
-0.07656
-0.07656
-0.07656
-0.12204
-0.12204
-0.12204
0.26487
0.26487
0.26487
0.25161
0.25161
0.25161
0.45406
0.45406
0.45406
Table 5s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 4
Atomic number
15
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.228000
1.204969
-1.432969
-0.354986
2.465172
-2.110186
0.000000
3.124575
-3.124575
0.926486
1.104999
-2.031485
0.780025
2.331697
-3.111722
1.470658
0.189739
-1.660397
1.167723
2.691281
-3.859004
-0.264496
4.091969
-3.827473
y
0.000000
1.523014
-0.958961
-0.564053
2.641584
-1.013365
-1.628219
3.607948
-1.803974
-1.803974
1.810850
-1.707785
-0.103065
3.142760
-2.246901
-0.895859
1.068177
-1.807716
0.739539
3.781809
-2.902182
-0.879627
4.572292
-2.057086
-2.515206
z
1.221434
0.353788
0.353788
0.353788
0.914761
0.914761
0.914761
0.024014
0.024014
0.024014
-0.830590
-0.830590
-0.830590
-1.034848
-1.034848
-1.034848
-1.390900
-1.390900
-1.390900
-1.813274
-1.813274
-1.813274
0.156454
0.156454
0.156454
Q
1.55256
-0.78332
-0.78332
-0.78332
0.13805
0.13805
0.13805
-0.62649
-0.62649
-0.62649
-0.10542
-0.10542
-0.10542
-0.11035
-0.11035
-0.11035
0.26098
0.26098
0.26098
0.25279
0.25279
0.25279
0.45625
0.45625
0.45625
Table 6s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 1H
Atomic number
1
5
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
0.028238
-0.027872
1.075489
-1.419149
0.340633
2.384853
-1.772750
1.508805
3.036911
-3.117516
1.374887
0.884415
-2.519467
-0.472137
2.106502
-3.604006
0.174258
-0.105132
-2.435394
-1.424036
2.388003
-4.639299
-0.107064
4.041070
-3.682039
2.082159
2.811214
y
-0.019270
0.021197
-1.024660
-0.434133
1.433909
-0.794702
-0.790818
2.070044
-1.909401
-1.018910
3.292781
-2.329818
-0.446402
2.254628
-2.895574
-0.815438
3.439746
-2.733095
-0.189492
1.926833
-3.876472
-0.947628
4.339306
-1.993314
-1.308759
4.008059
0.160749
z
1.960456
0.755972
0.221766
0.298737
0.238814
0.251774
-0.983271
0.586628
-0.135478
-0.860611
-0.010645
-0.189623
1.158220
-0.540424
-0.418949
0.428771
-0.698423
-0.322748
2.203582
-0.926407
-0.767616
0.705961
-1.225333
-0.208903
-1.645408
0.068403
0.541854
Q
-0.03551
0.68977
-0.49062
-0.66708
-0.64755
0.24579
0.07410
0.05665
-0.55709
-0.63139
-0.62352
-0.03467
-0.08545
-0.07783
-0.10832
-0.13707
-0.14072
0.27614
0.25141
0.25426
0.25888
0.24473
0.24265
0.46455
0.44758
0.44570
0.28460
Table 7s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 2H+
Atomic number
1
6
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
0.033249
0.003685
-0.156926
-1.137996
1.270247
0.648632
-1.690723
2.358281
0.150090
-2.625495
3.318595
-1.199091
-1.708067
1.561412
-1.005411
-2.665420
2.876433
-1.986231
-1.386751
0.822538
-1.578071
-3.356088
3.512442
0.566421
-3.236262
4.260570
1.540193
y
-0.079746
-0.076285
1.350624
-0.819457
-0.591150
2.025177
-0.632199
-0.550652
3.259170
-1.615056
-1.096225
2.174779
-1.889824
-1.149768
3.380829
-2.390597
-1.472337
1.832397
-2.189505
-1.275863
4.293660
-3.206833
-1.941000
3.986163
-1.752049
-1.238145
1.640843
z
Q
-1.836381 0.30763
-0.745211 0.35276
-0.329868 -0.35495
-0.273703 -0.49514
-0.301974 -0.50943
0.491866 0.28393
0.975198 0.09805
-1.152665 0.13388
0.628239 -0.52649
0.991341 -0.60737
-0.365221 -0.61503
-0.723994 -0.03257
-0.982873 -0.09833
0.957350 -0.11814
-0.122581 -0.05055
-0.165901 -0.07952
0.902694 -0.08190
-1.376963 0.28895
-1.968763 0.26961
1.733234 0.27795
-0.162891 0.28935
-0.310609 0.27252
1.638000 0.27156
1.197546 0.49056
1.784775 0.47038
-0.703094 0.47180
0.960164 0.29049
Table 8s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 3H+
Atomic number
1
14
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
-0.035877
0.041739
-0.557284
1.702024
-1.000158
-1.824871
1.995098
-2.319144
-1.890011
3.333615
-2.916347
0.196852
2.857350
-0.816607
-0.635754
3.885445
-2.037524
1.244594
2.840677
0.136537
-0.452546
4.937003
-2.352849
-2.736158
3.869207
-3.903512
-2.639360
y
-0.055146
-0.132681
1.487115
-0.283630
-1.343116
1.920440
-0.285136
-1.180535
3.161881
-0.485978
-2.257433
2.505660
-0.485316
-2.498198
3.554948
-0.612993
-3.074741
2.379945
-0.523574
-2.778287
4.519859
-0.780338
-3.972786
3.716588
-0.541626
-2.444997
1.321248
z
2.285171
0.825331
0.196128
0.332645
0.142151
0.299640
-1.029759
0.537446
-0.191241
-1.021888
-0.020434
-0.385552
1.123620
-0.638604
-0.628901
0.254697
-0.735054
-0.602670
2.201987
-1.057108
-1.074036
0.429010
-1.242823
-0.237912
-1.877435
0.086808
0.687642
Q
-0.16737
1.98337
-0.70914
-0.90142
-0.87613
0.26796
0.11882
0.09430
-0.52965
-0.61037
-0.60057
-0.03577
-0.09631
-0.0755
-0.06875
-0.08705
-0.09029
0.28793
0.26704
0.27230
0.28629
0.27274
0.27156
0.48797
0.47067
0.46911
0.29837
Table 9s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 4H+
Atomic number
15
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
-0.081476
0.698438
0.722300
-1.636728
1.834134
1.595054
-1.911071
2.309996
2.112636
-3.261217
0.512018
0.695321
-2.818070
1.537260
1.564339
-3.842461
-0.310319
0.034943
-2.812263
1.772583
1.832778
-4.908672
3.137968
2.796989
-3.788996
1.850013
y
-0.117097
-1.395406
1.318364
-0.030790
-1.823116
2.081322
0.013065
-2.768544
2.977935
0.061453
-2.071937
1.746055
-0.004880
-2.950553
2.790399
0.049767
-1.858409
1.273874
-0.037419
-3.683646
3.407323
0.078119
-3.305502
3.681069
0.101641
1.977587
z
-1.099406
-0.267592
-0.237784
-0.337079
-0.953747
-0.910100
1.027838
-0.115283
-0.063750
1.029422
0.957946
1.088221
-1.118582
1.035337
1.195110
-0.239755
1.620926
1.801730
-2.197228
1.791691
2.038133
-0.401335
-0.333404
-0.315061
1.890914
-1.954419
Q
1.50526
-0.79770
-0.62129
-0.79251
0.14458
0.26108
0.10306
-0.61199
-0.53153
-0.59984
-0.09574
-0.04051
-0.09279
-0.07976
-0.06510
-0.08547
0.27879
0.30160
0.27178
0.27128
0.28631
0.27466
0.47121
0.48817
0.47156
0.28489
Intramolecular C-H····Ccarbene Hydrogen Bonds And Competing Interactions In
Mono-Protonated Tripodal Carbenes
Siân T. Howard
a
Colin D. Abernethy
Department Of Chemistry,
b
Department of Pure and Applied Chemistry
Cardiff University,
University of Strathclyde,
Cardiff CF10 3TB,
Glasgow G1 1XL
Wales, U. K.
Scotland, U. K.
Table 1s
Results For Compounds Needed To Calculate
Resonance Energies And Hydrogen-Bond Strengths
B3LYP/6-31+G**
Compound
HF/3-21G Thermal
r(X-N)/Å
Energy (a.u.)
(C3N2H3)-CH3
1.455
-265.50739
293.1
[(C3N2H4)-CH3]+
1.473
-265.92860
333.3
(C3N2H3)-SiH3
1.779
-516.90547
257.1
[(C3N2H3)-SiH3]+
1.851
-517.32661
297.0
(C3N2H3)-PH2
1.767
-568.13694
235.8
[(C3N2H3)-PH3]+
1.828
-568.55549
275.6
C3N2H4
-
C3N2H5+
-
(C3N2H4)2
-226.19421
-226.60810
-
-452.83505
Energy (kJ/mol)
211.6
251.7
473.0
CH4
-
-40.52614
133.5
SiH4
-
-291.88987
92.6
PH3
-
-343.14691
72.4
Table 2s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 1
Atomic number
1
5
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
-0.193644
-1.168255
1.361899
0.431487
-2.431583
2.000096
0.000000
-3.096650
3.096650
-0.977261
-1.073486
2.050747
-0.865099
-2.292683
3.157782
-1.566510
-0.149542
1.716052
-1.323835
-2.632551
3.956386
0.278965
-4.063542
3.784577
y
0.000000
0.000000
1.460785
-0.898093
-0.562692
2.558631
-0.905637
-1.652994
3.575703
-1.787852
-1.787852
1.803777
-1.748221
-0.055556
3.146827
-2.322611
-0.824216
1.077101
-1.895188
0.818087
3.804125
-3.048537
-0.755588
4.531114
-2.023966
-2.507148
z
-2.160345
-0.964516
-0.416872
-0.416872
-0.416872
-0.951621
-0.951621
-0.951621
-0.130265
-0.130265
-0.130265
0.680626
0.680626
0.680626
0.874714
0.874714
0.874714
1.217885
1.217885
1.217885
1.598895
1.598895
1.598895
-0.281494
-0.281494
-0.281494
Q
-0.02432
0.69486
-0.64442
-0.64442
-0.64442
0.09363
0.09363
0.09363
-0.64873
-0.64873
-0.64873
-0.09002
-0.09002
-0.09002
-0.17004
-0.17004
-0.17004
0.24591
0.24591
0.24591
0.22460
0.22460
0.22460
0.43224
0.43224
0.43224
Table 3s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 2
Atomic number
1
6
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
-0.181812
-1.101779
1.283591
0.379218
-2.286800
1.907582
0.000000
-3.014091
3.014091
-0.881198
-1.101446
1.982644
-0.763867
-2.329871
3.093738
-1.414399
-0.243791
1.658190
-1.163649
-2.750884
3.914533
0.240561
-3.953974
3.713413
y
0.000000
0.000000
1.377194
-0.846051
-0.531143
2.421627
-0.882401
-1.539226
3.480372
-1.740186
-1.740186
1.780600
-1.653440
-0.127160
3.131322
-2.227189
-0.904133
1.098109
-1.773960
0.675851
3.848280
-2.931890
-0.916390
4.426768
-2.005052
-2.421716
z
-1.869520
-0.782205
-0.334241
-0.334241
-0.334241
-1.026861
-1.026861
-1.026861
-0.255979
-0.255979
-0.255979
0.808589
0.808589
0.808589
0.855150
0.855150
0.855150
1.450153
1.450153
1.450153
1.555278
1.555278
1.555278
-0.507593
-0.507593
-0.507593
Q
0.31919
0.35337
-0.48553
-0.48553
-0.48553
0.13403
0.13403
0.13403
-0.62447
-0.62447
-0.62447
-0.10649
-0.10649
-0.10649
-0.10973
-0.10973
-0.10973
0.26079
0.26079
0.26079
0.25157
0.25157
0.25157
0.45563
0.45563
0.45563
Table 4s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 3
Atomic number
1
14
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.000000
0.486779
1.125615
-1.612394
-0.329103
2.462430
-2.133327
0.341844
3.028786
-3.370630
1.624793
0.902070
-2.526863
1.529231
2.112150
-3.641381
2.397311
-0.084470
-2.312841
2.189233
2.390807
-4.580040
0.000000
4.019990
-4.019990
y
0.000000
0.000000
1.580790
-1.211958
-0.368832
2.653361
-1.041669
-1.611692
3.694705
-2.143398
-1.551307
1.979695
-2.396960
0.417265
3.321803
-2.985254
-0.336549
1.286551
-2.719408
1.432857
4.024620
-3.908241
-0.116379
4.641885
-2.320942
-2.320942
z
2.300228
0.836919
0.206625
0.206625
0.206625
0.524314
0.524314
0.524314
-0.035045
-0.035045
-0.035045
-0.513435
-0.513435
-0.513435
-0.668080
-0.668080
-0.668080
-0.803365
-0.803365
-0.803365
-1.152189
-1.152189
-1.152189
0.025342
0.025342
0.025342
Q
-0.18112
2.00797
-0.86680
-0.86680
-0.86680
0.10822
0.10822
0.10822
-0.62231
-0.62231
-0.62231
-0.07656
-0.07656
-0.07656
-0.12204
-0.12204
-0.12204
0.26487
0.26487
0.26487
0.25161
0.25161
0.25161
0.45406
0.45406
0.45406
Table 5s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 4
Atomic number
15
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
x
0.000000
0.228000
1.204969
-1.432969
-0.354986
2.465172
-2.110186
0.000000
3.124575
-3.124575
0.926486
1.104999
-2.031485
0.780025
2.331697
-3.111722
1.470658
0.189739
-1.660397
1.167723
2.691281
-3.859004
-0.264496
4.091969
-3.827473
y
0.000000
1.523014
-0.958961
-0.564053
2.641584
-1.013365
-1.628219
3.607948
-1.803974
-1.803974
1.810850
-1.707785
-0.103065
3.142760
-2.246901
-0.895859
1.068177
-1.807716
0.739539
3.781809
-2.902182
-0.879627
4.572292
-2.057086
-2.515206
z
1.221434
0.353788
0.353788
0.353788
0.914761
0.914761
0.914761
0.024014
0.024014
0.024014
-0.830590
-0.830590
-0.830590
-1.034848
-1.034848
-1.034848
-1.390900
-1.390900
-1.390900
-1.813274
-1.813274
-1.813274
0.156454
0.156454
0.156454
Q
1.55256
-0.78332
-0.78332
-0.78332
0.13805
0.13805
0.13805
-0.62649
-0.62649
-0.62649
-0.10542
-0.10542
-0.10542
-0.11035
-0.11035
-0.11035
0.26098
0.26098
0.26098
0.25279
0.25279
0.25279
0.45625
0.45625
0.45625
Table 6s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 1H
Atomic number
1
5
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
0.028238
-0.027872
1.075489
-1.419149
0.340633
2.384853
-1.772750
1.508805
3.036911
-3.117516
1.374887
0.884415
-2.519467
-0.472137
2.106502
-3.604006
0.174258
-0.105132
-2.435394
-1.424036
2.388003
-4.639299
-0.107064
4.041070
-3.682039
2.082159
2.811214
y
-0.019270
0.021197
-1.024660
-0.434133
1.433909
-0.794702
-0.790818
2.070044
-1.909401
-1.018910
3.292781
-2.329818
-0.446402
2.254628
-2.895574
-0.815438
3.439746
-2.733095
-0.189492
1.926833
-3.876472
-0.947628
4.339306
-1.993314
-1.308759
4.008059
0.160749
z
1.960456
0.755972
0.221766
0.298737
0.238814
0.251774
-0.983271
0.586628
-0.135478
-0.860611
-0.010645
-0.189623
1.158220
-0.540424
-0.418949
0.428771
-0.698423
-0.322748
2.203582
-0.926407
-0.767616
0.705961
-1.225333
-0.208903
-1.645408
0.068403
0.541854
Q
-0.03551
0.68977
-0.49062
-0.66708
-0.64755
0.24579
0.07410
0.05665
-0.55709
-0.63139
-0.62352
-0.03467
-0.08545
-0.07783
-0.10832
-0.13707
-0.14072
0.27614
0.25141
0.25426
0.25888
0.24473
0.24265
0.46455
0.44758
0.44570
0.28460
Table 7s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 2H+
Atomic number
1
6
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
0.033249
0.003685
-0.156926
-1.137996
1.270247
0.648632
-1.690723
2.358281
0.150090
-2.625495
3.318595
-1.199091
-1.708067
1.561412
-1.005411
-2.665420
2.876433
-1.986231
-1.386751
0.822538
-1.578071
-3.356088
3.512442
0.566421
-3.236262
4.260570
1.540193
y
-0.079746
-0.076285
1.350624
-0.819457
-0.591150
2.025177
-0.632199
-0.550652
3.259170
-1.615056
-1.096225
2.174779
-1.889824
-1.149768
3.380829
-2.390597
-1.472337
1.832397
-2.189505
-1.275863
4.293660
-3.206833
-1.941000
3.986163
-1.752049
-1.238145
1.640843
z
Q
-1.836381 0.30763
-0.745211 0.35276
-0.329868 -0.35495
-0.273703 -0.49514
-0.301974 -0.50943
0.491866 0.28393
0.975198 0.09805
-1.152665 0.13388
0.628239 -0.52649
0.991341 -0.60737
-0.365221 -0.61503
-0.723994 -0.03257
-0.982873 -0.09833
0.957350 -0.11814
-0.122581 -0.05055
-0.165901 -0.07952
0.902694 -0.08190
-1.376963 0.28895
-1.968763 0.26961
1.733234 0.27795
-0.162891 0.28935
-0.310609 0.27252
1.638000 0.27156
1.197546 0.49056
1.784775 0.47038
-0.703094 0.47180
0.960164 0.29049
Table 8s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 3H+
Atomic number
1
14
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
-0.035877
0.041739
-0.557284
1.702024
-1.000158
-1.824871
1.995098
-2.319144
-1.890011
3.333615
-2.916347
0.196852
2.857350
-0.816607
-0.635754
3.885445
-2.037524
1.244594
2.840677
0.136537
-0.452546
4.937003
-2.352849
-2.736158
3.869207
-3.903512
-2.639360
y
-0.055146
-0.132681
1.487115
-0.283630
-1.343116
1.920440
-0.285136
-1.180535
3.161881
-0.485978
-2.257433
2.505660
-0.485316
-2.498198
3.554948
-0.612993
-3.074741
2.379945
-0.523574
-2.778287
4.519859
-0.780338
-3.972786
3.716588
-0.541626
-2.444997
1.321248
z
2.285171
0.825331
0.196128
0.332645
0.142151
0.299640
-1.029759
0.537446
-0.191241
-1.021888
-0.020434
-0.385552
1.123620
-0.638604
-0.628901
0.254697
-0.735054
-0.602670
2.201987
-1.057108
-1.074036
0.429010
-1.242823
-0.237912
-1.877435
0.086808
0.687642
Q
-0.16737
1.98337
-0.70914
-0.90142
-0.87613
0.26796
0.11882
0.09430
-0.52965
-0.61037
-0.60057
-0.03577
-0.09631
-0.0755
-0.06875
-0.08705
-0.09029
0.28793
0.26704
0.27230
0.28629
0.27274
0.27156
0.48797
0.47067
0.46911
0.29837
Table 9s B3LYP/6-31+G** Cartesian Coordinates (Å)
and NPA atomic charges (Q, in electrons) of 4H+
Atomic number
15
7
7
7
6
6
6
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
x
-0.081476
0.698438
0.722300
-1.636728
1.834134
1.595054
-1.911071
2.309996
2.112636
-3.261217
0.512018
0.695321
-2.818070
1.537260
1.564339
-3.842461
-0.310319
0.034943
-2.812263
1.772583
1.832778
-4.908672
3.137968
2.796989
-3.788996
1.850013
y
-0.117097
-1.395406
1.318364
-0.030790
-1.823116
2.081322
0.013065
-2.768544
2.977935
0.061453
-2.071937
1.746055
-0.004880
-2.950553
2.790399
0.049767
-1.858409
1.273874
-0.037419
-3.683646
3.407323
0.078119
-3.305502
3.681069
0.101641
1.977587
z
-1.099406
-0.267592
-0.237784
-0.337079
-0.953747
-0.910100
1.027838
-0.115283
-0.063750
1.029422
0.957946
1.088221
-1.118582
1.035337
1.195110
-0.239755
1.620926
1.801730
-2.197228
1.791691
2.038133
-0.401335
-0.333404
-0.315061
1.890914
-1.954419
Q
1.50526
-0.79770
-0.62129
-0.79251
0.14458
0.26108
0.10306
-0.61199
-0.53153
-0.59984
-0.09574
-0.04051
-0.09279
-0.07976
-0.06510
-0.08547
0.27879
0.30160
0.27178
0.27128
0.28631
0.27466
0.47121
0.48817
0.47156
0.28489