XYZ Coordinates for Ligand Engineering of Tetra N-Heterocyclic Carbenes for Boosting Catalytic Aziridination Brett A. Smith, David M. Jenkins,* Konstantinos D. Vogiatzis* Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, United States Email: djenki15@utk.edu, kvogiatz@utk.edu   Contents 18C-F6-IM-H4-Fe Intermediates and Transition States (Figure 2 of Manuscript) 3 Bare Complex 35 Imide Complex 81 Alkene Addition 137 Azide Intermediate 212 Azide Addition Transition States 232   18C-F6-IM-H4-Fe Intermediates and Transition States (Figure 2 of Manuscript) 67 bare-pbe Energy = -2708.413633169658 Fe -0.02880509126080 -0.07433484981376 -0.00343165756241 C -1.76956854497803 0.53891051614491 -0.56311115462151 C -0.51588025736862 0.37035484619491 1.86054706875209 C 1.77116658174936 -0.48950459756138 0.55576117524691 C 0.62302668645423 0.04028708475463 -1.86690648826839 C -2.06970012272466 -2.81932990977593 -4.76947724182834 C -3.08619778106938 -3.06910291765820 -3.65404638273470 C 0.23226276172120 -3.48344608471435 4.76536736627545 C 0.95253535537865 -4.24138690617919 3.64872023616868 H 1.48171399586692 -5.12754263023463 4.05086249035711 H -0.53680105695087 -4.12170392248138 5.24330972664083 H -1.76068593930831 -3.77233634642332 -5.24245053353927 H -4.00663054605009 -3.53560403130382 -4.05666826009985 N 2.90311776526051 0.03305312034154 -0.00341025365577 N -2.44845981555415 1.58365665034045 -0.00223744459071 N 1.87495889367436 0.56617621853457 -2.12183656902720 N -0.10038361173740 -0.03184602820456 3.10668333279616 N -1.29413131084138 1.48293366127086 2.11676516820298 N -2.55083198144413 0.13334438702279 -1.60232098286821 N 0.05856902267850 -0.07928668646633 -3.11347070242658 N 2.21516609719809 -1.25008300004918 1.59433314874309 C -3.62734891046474 1.84867172249744 -0.69398753514553 H -4.31980247913536 2.65025359915707 -0.41679786556806 H 0.95662666720304 -3.21801880470132 5.56609870841585 C -0.57915852427869 0.82516633864372 4.09303597625277 H -0.36966064384437 0.67636379255019 5.15684222000759 C 3.60236876628734 -1.19185112564524 1.69827730026254 H 4.17550129275681 -1.74313874237835 2.44848240638677 C 0.58763171425924 -1.28359253603831 3.51763549225233 H 1.37149990924266 -0.96893807584170 4.24050033546314 H 0.21181870469499 -4.62762183132770 2.91472600949625 C 4.04116448752949 -0.37169095959699 0.68891789364078 H 5.05455157361050 -0.06239534186179 0.41282189541222 C -1.32541190351591 1.78640877353112 3.47078552794232 H -1.86585038366810 2.64623223942839 3.88000270055752 C 0.92231821455133 0.38843430362761 -4.09936628139566 H 0.66699879495825 0.37351353187311 -5.16344786831518 C -0.42456597594323 -2.20939220787228 4.22896573518499 H -0.91860022964166 -1.65172897800893 5.04908492509797 H -1.22224041903069 -2.46461463194835 3.49650486470965 H -2.53815891220752 -2.21228059428649 -5.57476906658100 C -3.69358767894348 0.92220867225407 -1.70445397353478 H -4.47326613681911 0.76321749538533 -2.45419503052401 C -1.19257279382958 -0.76823526306915 -3.52454629756360 H -1.68566125905163 -0.08260377925042 -4.24771647990723 C 2.06536048886610 0.80432928811330 -3.47592026057946 H 2.98167176436192 1.24300235095933 -3.88429787105820 C 1.95367025732854 -3.32804956605830 2.93573790064144 H 2.74913910128307 -3.03279622839488 3.65433644595364 H 2.45211604663393 -3.85703723841964 2.09842466393648 C -3.44328054773351 -1.75954393773995 -2.94571160259706 H -4.14950928830670 -1.93796590678637 -2.10966418068525 H -3.95501160783718 -1.08405730685233 -3.66549876971700 C 1.27538269175674 -2.06428075433399 2.38292368386612 H 0.48734184987662 -2.37435964206493 1.66405602674359 C -2.19336199624929 -1.05778995912067 -2.39084331669700 H -1.69850429055723 -1.74448944703795 -1.67167223948715 C -0.83326589093076 -2.09185492816493 -4.23590509329349 H -0.12048514361233 -1.88441939989257 -5.05857700289052 H -0.29138503746419 -2.73342693114806 -3.50595879895803 C 2.84835977197638 0.97171813747430 -1.10952479645643 H -2.66934339729957 -3.78865521098806 -2.91580999511752 C -1.90355530329808 2.34610732434867 1.10663404711969 H 3.84454820603866 1.02400275167832 -1.58636406024622 H 2.59326317636870 1.98504347829369 -0.73022602085313 H -2.72042445267573 2.91714010746725 1.58540713758818 H -1.14982906893963 3.07140569680820 0.73016863527933 84 azide-pbe Energy = -3142.807882766250 Fe -0.054317 -0.247770 -0.001469 C -1.754741 0.485925 -0.569025 C -0.504477 0.347041 1.837189 C 1.792089 -0.449506 0.560407 C 0.621896 0.091638 -1.847967 C -1.969096 -2.733647 -4.877092 C -3.027546 -2.995513 -3.802538 C 0.438278 -3.441556 4.807831 C 1.271857 -4.150924 3.737504 H 1.848126 -4.986665 4.180855 H -0.294729 -4.136834 5.262689 H -1.647799 -3.682257 -5.350931 H -3.931573 -3.456272 -4.247034 N -0.794967 -2.262657 0.139944 C -0.247212 -3.499855 -0.347155 N 2.860649 0.239305 0.054118 N -2.397848 1.568355 -0.037413 N 1.823624 0.735886 -2.062490 N -0.082144 -0.036258 3.092559 N -1.269339 1.467224 2.084999 N -2.518985 0.138260 -1.649686 N 0.082553 -0.002526 -3.111582 N 2.305139 -1.116871 1.636548 C -3.533990 1.903614 -0.771452 H -4.190123 2.740379 -0.511225 H 1.102794 -3.107973 5.634569 C -0.564911 0.830814 4.069046 H -0.351801 0.695546 5.133883 C 3.660843 -0.851512 1.800843 H 4.271424 -1.306365 2.585565 C 0.664282 -1.242742 3.535382 H 1.396271 -0.865597 4.283057 H 0.603005 -4.602752 2.971660 C 4.016221 0.016158 0.800504 H 4.980920 0.475509 0.562233 C -1.309448 1.784522 3.434955 H -1.848774 2.650993 3.830964 C 0.920558 0.570971 -4.061280 H 0.677340 0.586160 -5.128254 C -0.298518 -2.228510 4.231892 H -0.853640 -1.696655 5.030286 H -1.060312 -2.553158 3.489725 H -2.408304 -2.114477 -5.689636 C -3.611182 0.991287 -1.791109 H -4.365792 0.879285 -2.574339 C -1.138842 -0.705133 -3.578565 H -1.609419 -0.013513 -4.311121 C 2.018601 1.045734 -3.400264 H 2.902083 1.576200 -3.769928 C 2.227598 -3.167786 3.054441 H 2.965577 -2.795294 3.798410 H 2.799349 -3.666413 2.245624 C -3.409340 -1.695562 -3.086904 H -4.138641 -1.887787 -2.273681 H -3.900212 -1.007515 -3.809292 C 1.451663 -1.992243 2.444804 H 0.723851 -2.413112 1.729703 C -2.170641 -1.019585 -2.482642 H -1.690254 -1.739880 -1.798007 C -0.748222 -2.016554 -4.293188 H -0.010982 -1.792928 -5.090332 H -0.232349 -2.669856 -3.555193 C 2.720434 1.208533 -1.014493 H -2.635792 -3.724212 -3.058713 C -1.833805 2.332698 1.057039 C 0.972269 -3.441892 -1.041846 C -0.894293 -4.735457 -0.150756 H -1.851350 -4.790194 0.390525 C -0.312013 -5.902962 -0.655523 H -0.826427 -6.863903 -0.500620 C 0.915284 -5.876832 -1.357290 C 1.531139 -7.146598 -1.877467 H 0.788102 -7.761722 -2.423504 H 1.908169 -7.772985 -1.041530 H 2.381633 -6.945975 -2.555539 C 1.538904 -4.624334 -1.537365 H 2.493023 -4.571950 -2.083868 H 1.460522 -2.469034 -1.191819 H 3.713318 1.396273 -1.463906 H 2.338164 2.168100 -0.603906 H -2.629563 2.948148 1.516055 H -1.044374 3.014231 0.671122 N -1.903140 -2.295545 0.724932 N -2.899483 -2.170876 1.285133 82 imide-pbe Energy = 3033.518881310720 Fe -0.090217 -0.335536 0.038766 C -1.780448 0.468537 -0.525320 C -0.471216 0.402136 1.865081 C 1.747518 -0.429512 0.643026 C 0.539315 0.041892 -1.750426 C -2.116024 -2.881494 -4.691238 C -3.224398 -3.050991 -3.648294 C 0.283997 -3.414280 4.825682 C 1.132902 -4.139303 3.777310 H 1.680528 -4.986029 4.235817 H -0.477645 -4.095914 5.253294 H -1.832001 -3.861672 -5.122817 H -4.136414 -3.474363 -4.113213 N -0.305408 -2.015043 -0.209144 C 0.175770 -3.191383 -0.653692 N 2.812693 0.233874 0.110909 N -2.352397 1.604188 -0.025442 N 1.747391 0.661535 -1.998934 N -0.085615 0.015876 3.124300 N -1.193552 1.552219 2.078322 N -2.589804 0.103086 -1.558364 N -0.001689 -0.151281 -2.997060 N 2.255273 -1.123095 1.695926 C -3.500303 1.950099 -0.735931 H -4.112521 2.824898 -0.494328 H 0.929756 -3.099948 5.674690 C -0.554696 0.910157 4.082498 H -0.369889 0.774454 5.152620 C 3.622212 -0.896895 1.829436 H 4.235659 -1.373707 2.598910 C 0.603780 -1.219269 3.581540 H 1.327404 -0.871941 4.351373 H 0.475001 -4.576300 2.994332 C 3.979825 -0.029708 0.827639 H 4.950778 0.406210 0.571333 C -1.248909 1.886481 3.424460 H -1.763355 2.776855 3.800034 C 0.842409 0.356436 -3.982866 H 0.595747 0.302895 -5.047526 C -0.409364 -2.181757 4.235307 H -0.978888 -1.643149 5.019180 H -1.144350 -2.482207 3.456579 H -2.493026 -2.267091 -5.538076 C -3.650830 0.991950 -1.704749 H -4.436082 0.870119 -2.455727 C -1.234943 -0.863681 -3.429546 H -1.683013 -0.195126 -4.197451 C 1.941522 0.872549 -3.358964 H 2.826090 1.374220 -3.764147 C 2.125803 -3.177056 3.115585 H 2.859844 -2.822280 3.872503 H 2.697879 -3.688256 2.314686 C -3.559071 -1.711973 -2.980091 H -4.329510 -1.844785 -2.193619 H -3.980934 -1.017712 -3.740100 C 1.381495 -1.987607 2.499039 H 0.641701 -2.380152 1.776126 C -2.303771 -1.101424 -2.345693 H -1.893286 -1.820900 -1.611006 C -0.876355 -2.210960 -4.089215 H -0.108273 -2.046136 -4.871404 H -0.414121 -2.865321 -3.319629 C 2.649143 1.179049 -0.977936 H -2.898822 -3.777349 -2.871974 C -1.727424 2.395199 1.017457 C 1.509567 -3.343640 -1.160317 C -0.663017 -4.353980 -0.616785 H -1.685839 -4.254065 -0.225003 C -0.175382 -5.589921 -1.038884 H -0.832063 -6.471922 -0.980965 C 1.133013 -5.738252 -1.557169 C 1.645587 -7.065027 -2.036671 H 0.883573 -7.861377 -1.948531 H 2.538854 -7.379997 -1.456781 H 1.967090 -7.010741 -3.097875 C 1.953507 -4.581526 -1.613121 H 2.972412 -4.668665 -2.022992 H 2.156261 -2.456391 -1.217983 H 3.633052 1.371680 -1.443575 H 2.255476 2.140317 -0.581531 H -2.479421 3.077673 1.454228 H -0.909436 3.009444 0.582457 112 radical-pbe Energy = -3425.798702411137 Fe 0.089471 -0.229645 0.141637 C -1.455442 0.904528 -0.156716 C 0.215768 0.509538 1.981821 C 1.915473 -0.820250 0.373202 C 0.530446 0.111087 -1.784451 C -3.029006 -1.984738 -4.416822 C -3.987028 -2.008316 -3.222290 C 0.991669 -3.242430 5.087502 C 1.259866 -4.194117 3.919073 H 1.699439 -5.144845 4.279751 H 0.280617 -3.692156 5.808666 H -3.005302 -2.970779 -4.921659 H -5.023488 -2.215843 -3.554601 N -0.836601 -1.922551 0.370748 C -0.401585 -3.169437 -0.076799 C -1.869645 -1.960022 1.427796 C -3.169868 -2.269175 0.796606 N 3.008963 -0.359012 -0.315081 N -1.708270 2.113672 0.435202 N 1.789546 0.500610 -2.190855 N 0.812013 0.086658 3.155870 N -0.202721 1.790277 2.286712 N -2.445003 0.784480 -1.097472 N -0.204344 0.167976 -2.948096 N 2.455047 -1.611718 1.350344 C -2.826763 2.736526 -0.115269 H -3.196979 3.709887 0.222173 H 1.934732 -3.069607 5.650975 C 0.774495 1.085562 4.125674 H 1.192338 0.948176 5.127494 C 3.845216 -1.647953 1.269954 H 4.469098 -2.246781 1.938420 C 1.362512 -1.238608 3.553536 H 2.340559 -1.011497 4.032696 H 0.302270 -4.460202 3.419713 C 4.200276 -0.849299 0.216732 H 5.183950 -0.604830 -0.196472 C 0.139576 2.162809 3.579161 H -0.084845 3.149624 3.996424 C 0.576490 0.589268 -4.020448 H 0.176978 0.689869 -5.034272 C 0.437917 -1.902092 4.595562 H 0.283581 -1.210192 5.447243 H -0.559055 -2.050324 4.127560 H -3.400062 -1.258193 -5.172366 C -3.296023 1.887580 -1.083197 H -4.168793 1.981469 -1.734919 C -1.596735 -0.255118 -3.220029 H -2.012352 0.542069 -3.875280 C 1.837648 0.806226 -3.542916 H 2.744981 1.155202 -4.046197 C 2.196085 -3.543602 2.897641 H 3.188425 -3.378661 3.370874 H 2.353077 -4.203622 2.020466 C -3.940106 -0.679376 -2.461496 H -4.619288 -0.699977 -1.588097 H -4.298550 0.136595 -3.126822 C 1.622812 -2.212677 2.392927 H 0.654951 -2.422284 1.909658 C -2.511297 -0.377356 -1.989822 H -2.143587 -1.223763 -1.376536 C -1.611100 -1.592670 -3.989568 H -0.948122 -1.513573 -4.874509 H -1.172017 -2.373799 -3.331130 C 2.911995 0.705173 -1.291293 H -3.705780 -2.834466 -2.532617 C -0.756463 2.737318 1.330681 C 0.511803 -3.244620 -1.170592 C -0.806638 -4.405617 0.512086 H -1.527746 -4.428275 1.338892 C -0.305216 -5.624520 0.042651 H -0.642107 -6.557804 0.519688 C 0.615469 -5.690857 -1.023406 C 1.145472 -6.999603 -1.533021 H 0.818323 -7.851747 -0.908739 H 2.254478 -6.998481 -1.568687 H 0.799972 -7.188033 -2.571858 C 1.008959 -4.463949 -1.617108 H 1.719727 -4.479569 -2.458302 H 0.828382 -2.307854 -1.645965 H -1.595032 -2.675990 2.245633 C -4.390342 -1.475575 1.061175 H -3.197630 -3.074721 0.042795 C -5.695136 -2.076685 0.526913 H -4.249094 -0.446941 0.633184 H -4.467160 -1.268235 2.157125 C -6.887545 -1.123435 0.633595 H -5.913386 -3.019677 1.072241 H -5.553976 -2.377092 -0.535614 C -8.189589 -1.702696 0.075727 H -6.645270 -0.174638 0.098889 H -7.035145 -0.832669 1.697787 C -9.380679 -0.745359 0.170229 H -8.430988 -2.647204 0.612538 H -8.034841 -1.996017 -0.987739 C -10.679567 -1.319436 -0.401589 H -9.133210 0.204064 -0.357607 H -9.539898 -0.461863 1.235043 C -11.873478 -0.364324 -0.305846 H -10.924832 -2.269149 0.125405 H -10.519596 -1.602981 -1.466877 C -13.165052 -0.947576 -0.879272 H -11.623377 0.584710 -0.830993 H -12.029252 -0.083696 0.759617 H -13.052003 -1.202775 -1.953573 H -14.008964 -0.234884 -0.793245 H -13.458093 -1.877050 -0.348436 H 3.841889 0.736876 -1.888771 H 2.797925 1.681278 -0.770307 H -1.261996 3.545644 1.891066 H 0.069318 3.187984 0.736613 H -1.912223 -0.960057 1.901155 99 tetrazene-pbe Energy = -3467.932762435257 Fe 0.27372318113581 -0.51727965570948 -0.11168681013129 C -1.13429668478501 0.60784151321981 -0.83384245005093 C 0.19480013129334 0.66944561556597 1.44881651939585 C 2.10856115853958 -0.33943286359616 0.52286158445844 C 0.99367593257801 0.18772128885366 -1.79944344588022 C -1.44820338335302 -2.76766939115656 -4.91752604850565 C -2.61425074278173 -2.91236517295034 -3.93201053286915 C 0.49575960442067 -2.87666945709720 4.83458377666121 C 1.35835345629833 -3.76658010988098 3.92986454638209 H 1.83364824475413 -4.57223043468189 4.52299260234438 H -0.31667863314453 -3.47093812900440 5.29716091176410 H -1.16570638098628 -3.75583943670561 -5.33135392480312 H -3.50474977127240 -3.32741762770242 -4.44364343492237 N 0.69355343382977 -2.33962867526840 -0.64935830936140 C 1.73592386806894 -2.94539733695981 -1.42918021653745 N 3.09315613487359 0.52478503712547 0.14136968260162 N -1.51287785541135 1.87720427416851 -0.51273888243180 N 2.08870031750888 1.00894419941145 -1.95559867004483 N 0.51726912755271 0.37115312987688 2.75801878542297 N -0.25561408775035 1.96621257357418 1.51341980297850 N -1.97677126682757 0.24013821362114 -1.84070712224633 N 0.57396584198852 -0.03737414095722 -3.09208624767331 N 2.64845179285755 -1.03723509265327 1.56104907840478 C -2.58934396636950 2.29812926693118 -1.29499280600801 H -3.06212808556381 3.27802239609149 -1.17641760242214 H 1.11430450748450 -2.49028972039175 5.67425872129269 C 0.25668275090650 1.45699270654494 3.59137101605995 H 0.43906439757673 1.41961793668557 4.66975802547329 C 3.95105764343701 -0.62360158491408 1.82373766013061 H 4.57103136219611 -1.07476122886568 2.60377907140247 C 1.00127630588956 -0.89381666896551 3.37303436552448 H 1.72795053280067 -0.55407762643275 4.14310151858967 H 0.71379070719612 -4.26890571058922 3.17630801079762 C 4.24145729281625 0.36342977811386 0.91837220059220 H 5.15726214669468 0.93944044728027 0.75233249813698 C -0.23830699630954 2.46341511982312 2.81293057812990 H -0.56485574405693 3.47636139072119 3.06860061499223 C 1.40800063932760 0.60474537049404 -4.00578803394519 H 1.24603380087913 0.53919917094891 -5.08589227498144 C -0.11253431445684 -1.69015537683127 4.07177442528620 H -0.67069238391221 -1.02619748713503 4.76278180412379 H -0.83505849792440 -2.04239139707645 3.30680405868722 H -1.77291007989837 -2.15115924100507 -5.78443248363169 C -2.87826767835455 1.25757258241649 -2.13744704947532 H -3.66262146383201 1.15700382461759 -2.89260485859081 C -0.60173525018145 -0.77991206006648 -3.61447427397688 H -1.01160536395237 -0.11196278763187 -4.40390826299907 C 2.36862892870859 1.26203782316730 -3.29511702333146 H 3.20686728583730 1.88507197904851 -3.62228535214983 C 2.43820134816346 -2.95462262189761 3.19771455803195 H 3.16399213067134 -2.54141664781217 3.93245833034537 H 3.00580488231308 -3.59608685812295 2.49387174014009 C -2.96792645828653 -1.56505746890652 -3.28669716922237 H -3.78320973566142 -1.67669218602861 -2.54405989768292 H -3.32810705241076 -0.86257388579884 -4.07011328814070 C 1.76377452538869 -1.82864076719711 2.41383789957306 H 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-0.465061 C -9.428470 0.843554 0.074972 H -7.541429 1.462971 0.953247 H -8.558986 0.496938 2.034690 C -10.219557 2.100814 0.449377 H -10.106319 -0.039036 0.100619 H -9.087657 0.924014 -0.983182 C -11.416381 2.360343 -0.465484 H -9.536029 2.979767 0.433758 H -10.564703 2.011028 1.503161 H -11.098898 2.491405 -1.521077 H -11.968036 3.273622 -0.167537 H -12.134229 1.514627 -0.439698 H 2.684139 1.578308 -1.909847 H 1.215091 2.132182 -1.033361 H -3.333294 2.556107 1.203212 H -1.806385 2.612671 0.255305 H -1.430114 -2.471882 2.435078 99 ts_tetrazene-pbe Energy = -3467.891239879845 Fe 0.20806905613291 -0.50927790827589 -0.27127100325329 C -1.22588091502302 0.77628789499355 -0.84287074853313 C 0.24762085158545 0.66880193126990 1.42055051617113 C 2.05610906580823 -0.63812607436960 0.28366479060364 C 0.87133086699954 0.07458892008702 -1.99855587642008 C -2.12328478704841 -2.58694605470652 -4.84626482809015 C -3.25289454768210 -2.56284116596519 -3.80951306653795 C 0.37432703541089 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