The tri–m–hydrido–bis[(h5–C5Me5)aluminium(III)] Theoretical Study, The Assets of Sandwiched M2H3 (M of 13th group elements) stability.
Abdeladim Guermoune,a Al Mokhtar Lamsabhi,a Driss Cherqaoui,a Abdellah Jarid,*a Hafid Ananea, and Gabriel Merino.b
aDépartement de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad. B.P. 2390 Marrakech, Morocco.
bFacultad de Química. Universidad de Guanjuato, Noria Alta s/n CO 36050,Guanajuato Gto. México
Supplementary Material
Axial view of [Cp*Al(m–H) 3AlCp*]n (n=+1,0,-1).
[Cp*Al(m–H3)AlCp*]+ [Cp*Al(m–H3)AlCp*] [Cp*Al(m–H3)AlCp*]–
Axial view of [Cp*Al(m–H3)AlCp*]n (n=+1,0,-1) complexes, no eclipsed or staggered conformation is preferred for the cationic and neutral complex, but for anionic complex the eclipsed form is adopted.
[CpAl(m–H3)AlCp]+ [CpAl(m–H3)AlCp] [CpAl(m–H3)AlCp]–
A small imaginary frequencies (28.8 and 13.0 Hz) was found for neutral [Cp*Al(m–H3)AlCp*] complex corresponding to rotation of hydrogen’s and Cp ligand around Al-Al axis. For neutral [CpAl(m–H3)AlCp] no imaginary frequencies was found, but the conformation was clearly shown to be staggered for both neutral and anionic complexes.
Fluxional Phenomenon.
S1 S2 S3
The optimised Structures of CpAlH2 using B3LYP/6-311+G**method: S1 (H2Al(η2–Cp)) minimum , S2 (H2Al(η5–Cp)) and S3 (H2Al(η3–Cp)) transition state linking S1 with himself in direct and reverse path way. The transition state S2 where the hapticity is η5 ensures easily the permutation between all carbons of the ring with only 2,24 Kcal/mol activation energy. For S3, this transition state which has η3 hapticity implies the neighbour carbon of the coordinated one S1 leading to a new equivalent form. The repetition of this process induce an equivalence between all carbons of the ring and only with 3,48 Kcal/mol activation barrier. These changes occur rapidly (fluxionality phenomenon) and all carbons atoms are equivalently bound to the metal, however the complex adopts the h5 hapticity.
Tableau : Energy E (hartree) of S1, S2et S3 and selective geometrical parameters.
Structures / S1 / S2 / S3DE*(Kcal/mol) / 0.00 / 3.48 / 2.24
d(C-Al)
2.141 / 2.283 / 2.102
2.142 / 2.329 / 2.357
2.756 / 2.327 / 2.357
2.757 / 2.320 / 2.788
3.074 / 2.319 / 2.788
The energetic values is done above S1: -437.2217968 u.a at B3LYP/6-311+G** level of theory.
Cartesians coordination’s of reported structures.
[Cp*Al(m–H3)AlCp*]+
13 -1.182744 -0.001688 0.000798
13 1.182491 0.004237 0.002421
1 0.001772 -0.090310 1.297140
1 -0.005528 -1.074748 -0.726297
1 0.002987 1.169665 -0.567420
6 -2.990356 0.137674 1.218705
6 -2.980617 1.201202 0.254300
6 -2.982394 -1.112758 0.504700
6 -2.985366 0.608438 -1.061545
6 -2.996917 -0.818176 -0.904976
6 2.996715 -0.256075 1.194940
6 2.977883 -1.220683 0.131232
6 2.987453 1.057168 0.606183
6 2.978989 -0.502885 -1.120860
6 2.992786 0.901436 -0.826249
6 -3.056337 0.293193 2.711363
1 -4.098362 0.272119 3.045915
1 -2.532796 -0.511979 3.230113
1 -2.627471 1.239789 3.043598
6 -3.050641 2.673861 0.547909
1 -4.090422 3.015384 0.527069
1 -2.650497 2.913826 1.534195
1 -2.501576 3.263679 -0.188800
6 -3.058542 1.365728 -2.357983
1 -4.098228 1.613899 -2.593988
1 -2.503875 2.305244 -2.314881
1 -2.666327 0.784535 -3.193851
6 -3.066099 -1.833068 -2.010580
1 -4.105348 -2.127621 -2.187621
1 -2.675438 -1.440091 -2.950313
1 -2.508338 -2.740156 -1.769792
6 -3.063569 -2.481991 1.121410
1 -4.108537 -2.766326 1.281011
1 -2.615013 -3.243858 0.481484
1 -2.565067 -2.523821 2.091610
6 3.078446 2.361076 1.350070
1 4.125450 2.654924 1.475695
1 2.576879 3.171862 0.818362
1 2.639945 2.293508 2.347128
6 3.067346 -0.557028 2.664893
1 4.110523 -0.572125 2.996238
1 2.548124 0.195158 3.261598
1 2.636266 -1.530185 2.904676
6 3.048609 -2.715102 0.281079
1 4.088884 -3.052053 0.231228
1 2.645256 -3.049759 1.238077
1 2.503247 -3.232060 -0.510984
6 3.040039 -1.129580 -2.485656
1 4.077094 -1.356411 -2.752552
1 2.481762 -2.066804 -2.529906
1 2.643835 -0.467450 -3.256987
6 3.062037 2.021286 -1.825247
1 4.103019 2.318800 -1.986612
1 2.653086 1.731569 -2.794235
1 2.521208 2.906375 -1.484882
[Cp*Al(m–H3)AlCp*]
13 1.250649 -0.015014 -0.004332
13 -1.250620 -0.011098 -0.004553
1 0.000869 -0.773412 1.049334
1 0.001453 1.279355 0.127716
1 -0.001451 -0.545773 -1.189597
6 3.235660 -0.623803 1.039281
6 3.235657 -1.181620 -0.276584
6 3.214973 0.798615 0.915621
6 3.235476 -0.100811 -1.214602
6 3.220161 1.121597 -0.479213
6 -3.213165 0.005013 1.219775
6 -3.217292 1.158072 0.378322
6 -3.232062 -1.154706 0.379845
6 -3.229464 0.713352 -0.981221
6 -3.250353 -0.715700 -0.978058
6 3.280163 -1.399928 2.324909
6 3.300842 -2.643801 -0.620490
6 3.247301 1.793909 2.041983
6 3.282956 -0.243018 -2.709910
6 3.248093 2.511818 -1.049527
6 -3.239404 -0.003654 2.723056
6 -3.239817 2.590634 0.831047
6 -3.285280 -2.579206 0.856527
6 -3.285033 1.600163 -2.194161
6 -3.309730 -1.598945 -2.192244
1 4.314133 -1.605375 2.625446
1 2.805709 -0.854709 3.143708
1 2.770258 -2.361984 2.236089
1 -4.264906 -0.093096 3.100152
1 -2.669186 -0.840762 3.133515
1 -2.819495 0.913605 3.141329
1 2.773470 -2.865080 -1.551653
1 4.338155 -2.975089 -0.748410
1 2.857646 -3.264189 0.161788
1 2.674131 2.693426 1.803238
1 2.834243 1.377812 2.963532
1 4.273684 2.111383 2.260509
1 -2.677333 3.238589 0.154361
1 -4.265680 2.974760 0.873114
1 -2.808113 2.707555 1.827272
1 -2.861778 -3.269153 0.123305
1 -2.731957 -2.714009 1.789123
1 -4.318315 -2.895871 1.042105
1 2.728043 -1.120415 -3.051028
1 2.858451 0.626959 -3.215282
1 4.315043 -0.353266 -3.062530
1 2.614785 3.197115 -0.479781
1 4.264244 2.922903 -1.038519
1 2.901326 2.531400 -2.084585
1 -2.746373 2.537677 -2.035764
1 -2.848822 1.116081 -3.070820
1 -4.319504 1.860083 -2.447951
1 -2.843161 -2.569834 -2.010882
1 -4.347086 -1.787542 -2.492364
1 -2.800942 -1.147579 -3.047082
[Cp*Al(m–H3)AlCp*]–
13 0.155964 -1.289994 0.000000
13 0.156013 1.289696 0.000000
1 1.471370 -0.000512 0.000000
1 -0.491743 -0.000397 -1.132841
1 -0.491743 -0.000397 1.132841
6 1.175963 -3.682719 0.000000
6 0.344675 -3.593950 1.150609
6 0.344675 -3.593950 -1.150609
6 -1.004009 -3.460280 0.711281
6 -1.004009 -3.460280 -0.711281
6 1.175937 3.682852 0.000000
6 0.344659 3.594027 -1.150605
6 0.344659 3.594027 1.150605
6 -1.004009 3.460248 -0.711281
6 -1.004009 3.460248 0.711281
6 2.669223 -3.856668 0.000000
6 0.794330 -3.678986 2.582938
6 0.794330 -3.678986 -2.582938
6 -2.207176 -3.371863 1.608712
6 -2.207176 -3.371863 -1.608712
6 2.669185 3.856915 0.000000
6 0.794313 3.679122 -2.582932
6 0.794313 3.679122 2.582932
6 -2.207183 3.371809 -1.608705
6 -2.207183 3.371809 1.608705
1 2.963167 -4.916157 0.000000
1 3.129462 -3.395200 -0.878858
1 3.129462 -3.395200 0.878858
1 2.963065 4.916423 0.000000
1 3.129460 3.395481 0.878859
1 3.129460 3.395481 -0.878859
1 0.180024 -3.053103 3.238103
1 0.738409 -4.705388 2.973947
1 1.830205 -3.347633 2.702064
1 0.180024 -3.053103 -3.238103
1 1.830205 -3.347633 -2.702064
1 0.738409 -4.705388 -2.973947
1 0.180034 3.053234 -3.238119
1 0.738356 4.705532 -2.973922
1 1.830203 3.347812 -2.702067
1 0.180034 3.053234 3.238119
1 1.830203 3.347812 2.702067
1 0.738356 4.705532 2.973922
1 -2.004682 -2.765459 2.497596
1 -3.058970 -2.913744 1.098484
1 -2.534127 -4.361192 1.959480
1 -2.004682 -2.765459 -2.497596
1 -2.534127 -4.361192 -1.959480
1 -3.058970 -2.913744 -1.098484
1 -2.004655 2.765496 -2.497647
1 -3.058935 2.913577 -1.098504
1 -2.534228 4.361139 -1.959391
1 -2.004655 2.765496 2.497647
1 -2.534228 4.361139 1.959391
1 -3.058935 2.913577 1.098504
[CpAl(m–H3)AlCp]+
Al,0,1.1765241011,-0.0000615107,0.007030408
Al,0,-1.174839617,-0.0086830192,-0.0028519493
H,0,0.004107302,0.2052920078,1.2799753462
H,0,0.0013454506,0.9959784162,-0.8185287513
H,0,-0.0027551056,-1.2168202182,-0.4533444006
C,0,3.0102285369,-0.197338904,1.1981483939
C,0,3.0021068825,-1.1970419768,0.1848766561
C,0,2.9996291169,1.0808423504,0.5597576331
C,0,2.9928643009,-0.5387522761,-1.0852463295
C,0,3.0025218451,0.8665737291,-0.850550819
H,0,3.0074116971,-0.3732355744,2.263931152
H,0,2.9991514288,-2.2652792307,0.3450684542
H,0,3.0024532478,2.0394853565,1.0574352674
H,0,2.9880913769,-1.0227157651,-2.0508790103
H,0,2.9894347895,1.6360963905,-1.6085162361
C,0,-2.9985106937,-0.170047781,-1.2048684072
C,0,-3.0115028225,-1.19545224,-0.2119096747
C,0,-2.9985598013,1.0904696233,-0.5336374866
C,0,-2.9982653217,-0.571930968,1.0684020274
C,0,-2.9913426579,0.8448220658,0.8688175477
H,0,-3.0024250889,-0.3205388275,-2.2744661769
H,0,-3.0085680091,-2.2592531001,-0.3995506927
H,0,-2.9855026236,2.0608852646,-1.0079263452
H,0,-2.9975453628,-1.0780275774,2.0226611994
H,0,-2.9827909718,1.5947337648,1.6461711939
[CpAl(m–H3)AlCp]
13 1.239888 -0.001923 0.015073
13 -1.239888 -0.002143 0.015114
1 0.002622 -1.027723 -0.775178
1 0.000037 -0.175089 1.299971
1 -0.002658 1.196193 -0.475645
6 3.256022 -0.875873 -0.835975
1 3.230894 -1.660788 -1.577459
6 3.245366 0.518138 -1.098002
1 3.221270 0.981479 -2.073395
6 3.266335 -1.059438 0.571728
1 3.263957 -2.007534 1.089132
6 3.259988 1.198828 0.150203
1 3.244713 2.269888 0.288511
6 3.275159 0.224640 1.180234
1 3.270302 0.422894 2.241942
6 -3.266295 0.870397 0.831836
1 -3.263882 1.647815 1.581646
6 -3.256062 1.065815 -0.574270
1 -3.230970 2.018938 -1.081666
6 -3.275094 -0.528920 1.078925
1 -3.270180 -1.001010 2.050346
6 -3.245432 -0.209196 -1.195781
1 -3.221393 -0.397961 -2.259005
6 -3.259988 -1.195873 -0.172147
1 -3.244714 -2.265359 -0.322143
[CpAl(m–H3)AlCp]–
13 -1.278648 -0.010024 -0.014019
13 1.278231 -0.014336 -0.014705
1 -0.002665 -0.572456 1.165583
1 -0.001964 -0.755939 -1.090338
1 0.003587 1.289215 -0.121413
6 -3.635204 -0.404860 1.139031
1 -3.608069 -0.772645 2.155736
6 -3.627797 0.955337 0.745938
1 -3.600682 1.809056 1.409463
6 -3.653403 -1.199756 -0.032895
1 -3.649528 -2.280756 -0.068166
6 -3.646404 1.001195 -0.670346
1 -3.632265 1.896274 -1.277312
6 -3.663152 -0.329805 -1.150998
1 -3.661549 -0.630578 -2.189874
6 3.652839 0.405646 -1.130675
1 3.647518 0.764344 -2.151041
6 3.633594 1.209902 0.034799
1 3.604438 2.290711 0.060398
6 3.664628 -0.951732 -0.724778
1 3.664771 -1.811108 -1.381439
6 3.627824 0.350936 1.160142
1 3.599884 0.660231 2.196177
6 3.648097 -0.985858 0.689955
1 3.635815 -1.875707 1.304598
[Cp*AlH(m–H)HAlCp*]+ (2)
Al,0,-0.5502018408,0.0172533711,-1.5881267281
Al,0,-0.4734269449,-0.048835944,1.5943885262
H,0,0.215097534,0.0091918528,-0.0119982094
H,0,-1.771766192,0.9554499616,-1.2843972226
C,0,-0.3308641201,-0.0223074243,-3.8276945289
C,0,0.9504990435,-0.0341022942,-3.1616660514
C,0,-1.0525009765,-1.175011843,-3.4215700331
C,0,1.0303517067,-1.2428175348,-2.3835811186
C,0,-0.2270551581,-1.9284286482,-2.5020948853
H,0,-1.6290296758,-1.0847757209,1.3545454133
C,0,-0.1959048991,1.9142437733,2.4584895057
C,0,-1.0311871677,1.1830092367,3.3877998537
C,0,1.0721637655,1.2362652802,2.3871725155
C,0,-0.3026293878,0.0582527442,3.8511515434
C,0,0.9882757395,0.0561019113,3.2082875675
C,0,-0.7983428889,-0.9830842767,4.8168556374
H,0,-1.2427954181,-1.8500737084,4.315713019
H,0,0.0159255195,-1.3487654496,5.4454840221
H,0,-1.5591461447,-0.5664729778,5.4784734745
C,0,-2.4254283018,1.5585295645,3.8053023291
H,0,-3.0513461182,0.6794804173,3.9692699932
H,0,-2.4030037117,2.1267995775,4.7412570759
H,0,-2.9203674654,2.1838504047,3.0605237413
C,0,-0.510567373,3.2517151502,1.8437992917
H,0,-1.5823593786,3.3894860499,1.6930583111
H,0,-0.1676063935,4.058968789,2.4991474886
H,0,-0.0187748254,3.3891142618,0.8784931099
C,0,2.2825376421,1.712701537,1.6404362335
H,0,2.0158391163,2.2526911005,0.7293531543
H,0,2.8646195606,2.4007941528,2.2629602335
H,0,2.9448463948,0.8888866186,1.3670672775
C,0,2.1134695328,-0.8995801917,3.5063656792
H,0,2.8275260728,-0.9625487874,2.683110466
H,0,2.6682990159,-0.5660790352,4.3896766295
H,0,1.7499380127,-1.9079570387,3.7117219518
C,0,-0.5593038606,-3.2849849717,-1.940415986
H,0,-0.26139898,-4.0679821551,-2.6453885079
H,0,-0.0428198314,-3.4814322284,-0.9993966227
H,0,-1.6294144819,-3.4013182169,-1.7618053963
C,0,-2.4274302466,-1.5726442329,-3.8781796527
H,0,-2.3617060138,-2.2546721214,-4.7324254507
H,0,-2.9882962276,-2.0882516304,-3.0960874203
H,0,-3.0159105637,-0.7106442838,-4.195637787
C,0,-0.8098836175,1.03084783,-4.7852318507
H,0,-0.5749678026,0.7450239772,-5.8158425842
H,0,-1.8901540464,1.1753628252,-4.7262027561
H,0,-0.3357459136,1.9967907707,-4.601880453
C,0,2.0907753968,0.9198287076,-3.3987676808
H,0,2.7157506702,0.5621290297,-4.2238134304
H,0,1.7427680509,1.9183833312,-3.668073445
H,0,2.7368456253,1.0133213952,-2.5233725774
C,0,2.2369733976,-1.7039112242,-1.6207919279
H,0,2.9948143495,-2.0908452519,-2.3101466801
H,0,2.7039206157,-0.8935020074,-1.0542853179
H,0,1.9939034995,-2.507569015,-0.9245035227
[CpAlH(m–H)HAlCp]+ (2)
Al,0,1.5918589432,-0.3046882384,-0.4938339041
Al,0,-1.5657126704,-0.6367867804,0.1179938071
H,0,-0.0040462739,0.1449698223,0.0579763402
H,0,1.2179833849,-1.1954212679,-1.7221931934
C,0,3.8126653308,0.1604006574,-0.7467657538
C,0,3.0820940308,1.2957172151,-0.2765624807
C,0,3.673677898,-0.8763256147,0.1954368173
C,0,2.5270878102,0.9621267219,0.9959774115
C,0,2.8575781794,-0.3986028107,1.2729514466
H,0,-1.1261662291,-2.1091306172,0.4027290788
H,0,4.331152323,0.0944064021,-1.6918894388
H,0,3.0174686786,2.2582041166,-0.7633402131
H,0,4.0766712584,-1.874749194,0.1084210693
H,0,1.9422795527,1.6160934459,1.6256644111
H,0,2.601909888,-0.9458606652,2.1688229561
C,0,-2.8591733281,0.4502771482,-1.2523172532
C,0,-3.6306766993,-0.6760969915,-0.81487675
C,0,-2.588837378,1.2608109954,-0.1088683209
C,0,-3.8008972817,-0.5803931611,0.5792964676
C,0,-3.1345627547,0.6001835063,1.0332475708
H,0,-2.5949078942,0.6826888655,-2.2738829479
H,0,-3.9837586293,-1.4781839616,-1.4463940607
H,0,-2.0481442656,2.1955902349,-0.1045866649
H,0,-4.2973926537,-1.3032961839,1.2096509643
H,0,-3.10668553,0.9652782487,2.0498280285
[Cp*AlH2]
Al,0,0.0503467138,-0.0185913972,1.6185446636
C,0,-0.8471323622,-0.8691421542,-0.3712620895
C,0,-1.1091923819,0.5182603622,-0.3662634465
C,0,0.5808007751,-1.0584675304,-0.30429963
C,0,0.1472528993,1.2133504211,-0.2704031439
C,0,1.1917430735,0.2317257297,-0.3025975994
C,0,-1.8938860909,-1.9453259207,-0.4235778634
H,0,-2.3274664894,-2.022238212,-1.4272224282
H,0,-1.4820166521,-2.9249031089,-0.1738031268
H,0,-2.7150134081,-1.7436582176,0.2706005587
C,0,-2.4793612781,1.1312514859,-0.3560944683
H,0,-3.0708259334,0.7840143309,-1.2091093015
H,0,-3.0330089203,0.8674760721,0.552910997
H,0,-2.4355516714,2.2201349425,-0.4118144575
C,0,1.3164007667,-2.3684164188,-0.3978759407
H,0,1.5166649831,-2.6297987138,-1.4434292591
H,0,2.2787582895,-2.3263135811,0.1169331464
H,0,0.7462521606,-3.1919154127,0.0377752971
C,0,0.3369298397,2.7070796203,-0.3331559287
H,0,0.400952614,3.0487665861,-1.3724322769
H,0,-0.4915846415,3.2424794804,0.1350123749
H,0,1.2530287699,3.0226356957,0.1700943529
C,0,2.6696829865,0.4898412722,-0.2796887134
H,0,3.1338362656,0.2018662017,-1.2293070508
H,0,2.8905423815,1.5456314423,-0.1153392424
H,0,3.1670254629,-0.0745576657,0.5154649774
H,0,1.3541533018,0.003218465,2.5432935024
H,0,-1.3196831594,-0.0820913442,2.4306042516
[Cp*Al]
Al,0,-0.0016350477,-0.000823691,-1.765561046
C,0,-0.7177316895,-0.9786358627,0.2583158039
C,0,-1.152902564,0.3807028966,0.2585466659
C,0,0.7097853394,-0.985029887,0.2555513214
C,0,0.0057258409,1.2145868563,0.2552153967
C,0,1.1573974179,0.370469657,0.252625288
C,0,-1.6048583353,-2.1905853524,0.3314995807
C,0,-2.5791709445,0.8504713422,0.3336423493
C,0,1.5867781521,-2.2045188822,0.3287350467
C,0,0.0113289904,2.7165711742,0.3268955651
C,0,2.5870093412,0.8283145108,0.3320130825
H,0,-1.8068241662,-2.4670469155,1.37318177
H,0,-2.569847928,-2.0184404765,-0.1504580877
H,0,-1.1490401318,-3.0583532415,-0.1505590242
H,0,-2.9068793051,0.944102528,1.3758353972
H,0,-2.7104928622,1.8277528275,-0.1359510997
H,0,-3.2630403089,0.1555373414,-0.1589625649
H,0,1.7837622352,-2.4840946872,1.3705067398
H,0,1.1251743956,-3.0679798726,-0.1556554721
H,0,2.554258531,-2.039311498,-0.150521672
H,0,-0.0016711925,3.0592606818,1.3683883591
H,0,0.9003328162,3.1426437527,-0.1434105506
H,0,-0.8606967578,3.1507576054,-0.1675779953
H,0,2.9073419819,0.9332084994,1.3754361194
H,0,3.26824096,0.120824967,-0.1461423523
H,0,2.7304680598,1.7977677546,-0.1500565687
Protonated form b
C 0 0.88084 0.85409 -0.27238
C 0 -0.57944 1.08249 -0.26921
C 0 1.13361 -0.49694 -0.35568
C 0 -1.23282 -0.12632 -0.35473
C 0 -0.19103 -1.2116 -0.59742
C 0 1.87703 1.97177 -0.21787
H 0 1.69589 2.64117 0.62916
H 0 2.90097 1.60689 -0.15039
H 0 1.80259 2.58617 -1.12097
C 0 -1.18869 2.4504 -0.2137
H 0 -0.77476 3.05144 0.60168
H 0 -0.97687 2.99443 -1.14011
H 0 -2.27068 2.41324 -0.09403
C 0 2.45726 -1.18456 -0.47912
H 0 2.49362 -2.1077 0.10403
H 0 2.64357 -1.4609 -1.52315
H 0 3.28111 -0.54777 -0.15761
C 0 -2.70327 -0.37759 -0.47158
H 0 -3.01993 -1.23318 0.12968
H 0 -3.29242 0.48737 -0.16767
H 0 -2.96595 -0.60537 -1.51084
C 0 -0.41542 -2.6249 -0.03006
H 0 -0.42838 -2.66589 1.06324
H 0 -1.36791 -3.02499 -0.38028
H 0 0.37091 -3.29989 -0.37091
H 0 -0.20645 -1.31425 -1.69702
Al 0 -0.00876 -0.1186 1.95044
Protonated form a
Al,0,-0.0000958539,-0.469314958,2.0963446786
C,0,0.742043462,-0.8383063064,-0.3873350859
C,0,-0.7419839248,-0.8382777971,-0.3872994101
C,0,1.195221811,0.4104143248,-0.0383549342
C,0,-1.1951097024,0.4104066259,-0.038083187
C,0,0.0000849995,1.3364591571,0.0934308642
C,0,1.5564902242,-2.0392386207,-0.7571126511
H,0,1.4147789714,-2.2753892024,-1.8169574327
H,0,2.6215048181,-1.8781038708,-0.5946770131
H,0,1.2536515628,-2.9286760575,-0.1966589257
C,0,-1.5565083701,-2.0390548697,-0.7573584627
H,0,-1.4139734913,-2.2755877924,-1.8170027116
H,0,-1.2544596547,-2.9284445675,-0.1963839794
H,0,-2.6215968872,-1.877485443,-0.5958493862
C,0,2.6065291747,0.9056385384,0.0157030657
H,0,2.8700328147,1.4027250447,-0.9249088839
H,0,2.7483093434,1.6385214122,0.8137557228
H,0,3.3211568645,0.0961455651,0.1655187075
C,0,-2.6064650997,0.905572773,0.0158907
H,0,-2.8706655332,1.4007584898,-0.9255280951
H,0,-3.3208759653,0.0962529339,0.1677380173
H,0,-2.7478385507,1.6399493013,0.8126244347
C,0,-0.0000865496,2.4466577181,-0.9973590643
H,0,-0.8835419369,3.0770463105,-0.8920975701
H,0,0.8833017462,3.0771512495,-0.8921402199
H,0,-0.0001063682,1.998725117,-1.9924362499
H,0,0.0002722194,1.8758767031,1.0597917561
Protonated form c
Al,0,0.0004999039,0.0000066325,1.5148552392
C,0,-1.2294453266,-0.0047474156,-0.2274269404
C,0,-0.3842609653,1.1680958738,-0.227602446
C,0,-0.3752278691,-1.1710296431,-0.2276014482
C,0,0.9924929672,0.7267308965,-0.2280289846
C,0,0.998074697,-0.719046176,-0.2280301818
C,0,-2.7290287557,-0.0105409783,-0.3398389654
H,0,-3.01625861,-0.011675589,-1.3960619691
H,0,-3.1720076719,-0.894927394,0.11924457
H,0,-3.1788240087,0.8704246434,0.1192020168
C,0,-0.854387226,2.5921275396,-0.3386239564
H,0,-0.9507548691,2.8639420651,-1.3944979298
H,0,-1.829780385,2.7398506572,0.1262143422
H,0,-0.1536047024,3.2931507548,0.1159532196
C,0,-0.8343469178,-2.5986461768,-0.3386384997
H,0,-0.9286323393,-2.8711762074,-1.3945139259
H,0,-0.1281640275,-3.2942458427,0.1159129384
H,0,-1.8085618794,-2.753904696,0.1262151455
C,0,2.2020005799,1.6134915076,-0.3381170936
H,0,2.4357448946,1.7837215978,-1.3937633618
H,0,2.0385573645,2.5890878555,0.1209180767
H,0,3.0831323524,1.1657872109,0.1227147504
C,0,2.214396186,-1.5964402599,-0.3380963449
H,0,2.4494595,-1.7648759006,-1.3937374643
H,0,3.092038802,-1.1419367585,0.1227378707
H,0,2.0584882076,-2.5732634652,0.1209509375
H,0,0.0010644043,-0.0000161605,3.0614218412
Protonated form e
Al,0,-0.5271830707,0.0000472597,1.7474555055
C,0,-0.8700137753,-0.7543115548,-0.3375074945
C,0,-0.8696182853,0.7548133935,-0.3374474945
H,0,-1.9651400192,0.0004328535,2.3593455055
H,0,0.8954177802,-0.0007244727,2.3799395055
C,0,0.4375034795,-1.1948783617,-0.3253374945
C,0,0.4381543829,1.1947455502,-0.3253254945
C,0,-2.1184468477,-1.5736466452,-0.5220924945
C,0,-2.1176891353,1.5747712638,-0.5218734945
C,0,1.3574668979,-0.0003146612,-0.4928254945
C,0,0.9329296624,-2.6019719878,-0.3680324945
C,0,0.934245169,2.6015908459,-0.3680094945
H,0,-2.9473846598,-1.2148901862,0.0899565055
H,0,-2.4366082211,-1.5154406374,-1.5682214945
H,0,-1.9523990952,-2.6245054334,-0.2864594945
H,0,-2.9462179776,1.2175975973,0.0916845055
H,0,-1.9505488189,2.6258622673,-0.2880634945
H,0,-2.4371301368,1.5151545897,-1.5675274945
C,0,2.7553718162,-0.0008151834,0.1307645055
H,0,1.7196353883,-2.770182821,0.3714635055
H,0,0.1373902165,-3.3274079615,-0.2016494945
H,0,1.3727271157,-2.8109905874,-1.3497644945
H,0,1.721364361,2.7692779194,0.3711525055
H,0,1.3736927333,2.8105693475,-1.3499084945
H,0,0.1391216523,3.3273758135,-0.2011344945
H,0,2.7168446877,-0.0013214952,1.2194445055
H,0,3.3159051221,-0.8785241648,-0.1946384945
H,0,3.315831706,0.8775309091,-0.1936494945
H,0,1.5014579001,-0.0003238697,-1.5927694945
Protonated form d
Al,0,-1.7939587745,-0.8355662775,0.0108599614
C,0,-0.0594434653,1.4444962852,0.0674848922
C,0,0.0541199803,0.4597914987,1.2147813881
C,0,-0.010887982,0.5685086762,-1.169083377
C,0,0.359465136,-0.7851624951,0.7115008161
C,0,0.3182631387,-0.7163101593,-0.7984595513
C,0,1.1558526168,2.4200870907,0.0788375271
C,0,0.0145146156,0.8869751011,2.6448765691
C,0,-0.127264438,1.1238859284,-2.5501217847
C,0,0.8249563379,-1.9992689308,1.4644897495
C,0,0.7390858832,-1.8557449843,-1.6829575719
H,0,-2.0684957691,-2.3736014,-0.0518601336
H,0,-2.7136926252,0.4205518115,0.0932970515
H,0,1.0940238453,3.0993739664,-0.7719681116
H,0,1.1419358138,3.0191757342,0.9898928775
H,0,2.1012139952,1.8762476035,0.0283753954
H,0,-0.7886430421,1.6053760919,2.8237322524
H,0,-0.110892382,0.0453721514,3.3261691777
H,0,0.9548637835,1.3834844213,2.9108280067
H,0,-0.9370767635,1.8537064055,-2.6188369891
H,0,0.7985087911,1.6446724564,-2.8207338907
H,0,-0.2918981286,0.3474383361,-3.2972517335
H,0,0.3762537602,-2.9203646976,1.0885298279
H,0,1.9099879556,-2.0975962986,1.3536237616
H,0,0.6086611555,-1.9228827346,2.5298840052
H,0,0.3095096072,-2.8083899966,-1.3682787772
H,0,0.4650514308,-1.6834601332,-2.7235857189
H,0,1.8283300206,-1.9608169589,-1.6409574396
H,0,-0.9681483189,2.0505267846,0.1198689972
Protonated form f
Al,0,0.3655668934,-0.1020109643,-2.2395622375
C,0,-0.6538883387,-0.8362658412,1.0206164639
C,0,0.6445536884,-0.9292571041,0.4082828112
H,0,1.3425058134,0.5155641458,-3.2977023519
H,0,-0.9534301148,-0.9336883459,-2.4010249971
C,0,-1.1077163996,0.4534542111,0.8858681926
C,0,0.9970497675,0.2744970252,-0.2597757131
C,0,-1.3373250843,-1.9903514097,1.6927449414
C,0,1.4981216469,-2.1435048321,0.5158225356
C,0,-0.0888067815,1.2947201407,0.167758132
C,0,-2.4137410597,1.0079017358,1.3362385334
C,0,2.4545669249,0.7448572453,-0.3443577991
H,0,-1.5646624182,-2.7855229824,0.9761796219
H,0,-0.7055360439,-2.425641498,2.4719385228
H,0,-2.2753622237,-1.6914943042,2.1578497468
H,0,0.9290754619,-3.0473059189,0.2787506757
H,0,2.389076579,-2.1009537277,-0.1094637043
H,0,1.826310309,-2.2581026554,1.5567781521
C,0,-0.6467162759,2.2232841407,-0.9307621217
H,0,-3.0828293075,1.1532280595,0.4790856956
H,0,-2.9224182481,0.3504680473,2.0396493512
H,0,-2.2860530672,1.9876206995,1.80504134
H,0,2.8269247645,1.0107091394,0.6498941791
H,0,3.1185401666,-0.0198383214,-0.752011025
H,0,2.5521685083,1.6250651254,-0.9825298229
H,0,-1.2093108046,1.6766096503,-1.7057183912
H,0,-1.3585749877,2.9424092746,-0.5222853569
H,0,0.1525557687,2.7955440216,-1.4063217994
H,0,0.392061703,1.9354602553,0.9215833948
[CpAlH2] (S1 above)
Al,0,-0.187023627,-0.3645620146,-1.5366441455
C,0,1.2793377536,0.2144321959,0.7251164969
C,0,0.3941643966,1.2659430947,1.0042576322
C,0,0.5282089084,-0.9456380681,0.3967265195
C,0,-0.9189059884,0.7959338515,0.8549009784
C,0,-0.8785040659,-0.5735238545,0.4799947815
H,0,2.35896144,0.2752440915,0.7237415396
H,0,0.6768277239,2.2864236399,1.2190221077
H,0,0.9049227723,-1.9589369522,0.3423465998
H,0,-1.8208754495,1.3810703799,0.970375275
H,0,-1.7089776426,-1.2675262422,0.4967924243
H,0,-0.5671149747,-1.5901547515,-2.4712064397
H,0,0.1617572564,1.0703027072,-2.0706760658
[CpAlH2] (S3 above)
13 -1.466276 -0.324425 0.000000
6 0.000000 1.180819 0.000000
6 0.439585 0.453264 1.152867
6 0.439585 0.453264 -1.152867
6 1.218093 -0.642960 0.698103
6 1.218093 -0.642960 -0.698103
1 -0.493979 2.142476 0.000000
1 0.299995 0.763407 2.179067
1 0.299995 0.763407 -2.179067
1 1.663402 -1.396316 1.331679
1 1.663402 -1.396316 -1.331679
1 -2.870360 0.422983 0.000000
1 -1.393000 -1.890673 0.000000
[CpAlH2] (S2 above)
13 0 -1.346247 -0.004014 -0.039331
6 0 0.556662 -0.000797 1.223331
6 0 0.636276 -1.150737 0.385562
6 0 0.627433 1.153160 0.390088
6 0 0.665339 -0.712210 -0.953638
6 0 0.659917 0.720137 -0.950877
1 0 0.528721 -0.003125 2.303518
1 0 0.581547 -2.177111 0.715435
1 0 0.565338 2.177805 0.724045
1 0 0.690708 -1.343766 -1.829639
1 0 0.680568 1.355312 -1.824355
1 0 -2.214613 1.326143 -0.071806
1 0 -2.204821 -1.340401 -0.072695