Abstract
AbstractGas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation, and ionization energies (IEs) were calculated at the G4MP2 composite method level of theory for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives. Increasing nitrogen content increases the enthalpies of formation for the carbon-nitrogen, nitrogen-phosphorus, and silicon-nitrogen binary cubanes, with the opposite enthalpies of formation trend for increasing phosphorus content within the carbon-phosphorus, nitrogen-phosphorus, and silicon-phosphorus derivatives. Varying carbon/silicon content in the carbon-silicon cubanes results in no general trends for enthalpies of formation. Isomerization enthalpies within the homolog groups having more than one isomer vary widely with atomic composition and substitution patterns. Increasing nitrogen content of the carbon-nitrogen and nitrogen-phosphorus derivatives increases the IE, increasing silicon content in the carbon-silicon cubanes and phosphorus content of the carbon-phosphorus cubanes decreases the IE, while no IE clear trends are evident based on relative atomic content for the silicon-nitrogen and silicon-phosphorus compounds. The binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives are predicted to display potentially tunable thermodynamic stability and redox behavior depending on the atom identities and relative positions.
Highlights
Gas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation (∆f H◦(g)), and ionization energies (IEs) were calculated at the G4MP2 composite method level of theory for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives
In addition to the parent hydrocarbon cubane with a carbon skeleton [1], the edge atoms in this cubyl structure may be replaced by any atom capable of trivalent bonding or higher, facilitating access to a large number of possible analogs
We investigated the gas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation (∆f H◦(g)), and ionization energies (IEs) for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives (Table 1)
Summary
1.5409428545,0.0119340013,0.0117367326\C,0,0.0287594651,1.5405208852, 0.0119222531\C,0,1.5871203403,1.5697973682,-0.0136190656\C,0,0.0196156 732,1.58730369,1.5704073226\C,0,1.5944346138,1.5776073826,1.5614472483 \C,0,0.0285750171,0.0287342605,1.5403288208\C,0,1.5869150684,0.0025278 825,1.5700553116\H,0,2.0705457781,-0.665665641,-0.658848691\H,0,-0.643 1527986,2.0768016095,-0.6590510251\H,0,2.2138711631,2.1897841976,-0.65 23903633\H,0,-0.6062109254,2.2205762181,2.1968974432\H,0,2.2290733803, 2.2057429129,2.1829118565\H,0,-0.6435460378,-0.6361241937,2.0839440621 \H,0,2.2132320871,-0.6299994217,2.1968136491\\Version=EM64L-G09RevA.02 \State=1-A\MP2/GTBas1=-324.4307101\CCSD(T)/GTBas1=-324.5274603\MP2/GTB as2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP=-323.4713269\MP2/GTMP2LargeXP=-32 4.7986473\HF/GFHFB3=-323.4718301\HF/GFHFB4=-323.4939268\G4MP2=-324.992 4159. 5258664699,0.0291214231,0.0243617238\C,0,0.0902038592,1.523175503,0.0 243995235\N,0,1.6088062919,1.5456250759,-0.0103217491\C,0,0.0425815063 ,1.5913389105,1.5696312073\C,0,1.6048405711,1.541779456,1.5252862207\C ,0,0.0294287227,0.027933471,1.5435089912\C,0,1.5921185987,-0.021213674 4,1.5695894476\H,0,2.0879059659,-0.564491697,-0.6983361899\H,0,-0.4805 581517,2.1084416363,-0.6982698231\H,0,-0.5730623765,2.2394854893,2.189 0585485\H,0,2.2904527598,2.2005950019,2.0561539398\H,0,-0.6496984199,0.6246646708,2.0901566189\H,0,2.2152411607,-0.6622204819,2.1889684317\ \Version=EM64L-G09RevA.02\State=1-A\MP2/GTBas1=-340.449117\CCSD(T)/GTB as1=-340.5416754\MP2/GTBas2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP=-339.4654 39\MP2/GTMP2LargeXP=-340.8285643\HF/GFHFB3=-339.4659929\HF/GFHFB4=-339 .4886914\G4MP2=-341.0300923. 1.5113583346,0.0449831072,0.0449936461\C,0,0.0867172088,1.5272184491, 0.0226001903\N,0,1.6091219226,1.5464340222,-0.034515047\C,0,0.06195041 48,1.5911867589,1.5729851367\C,0,1.6093555874,1.5062048705,1.488346886 9\C,0,0.0863662916,0.0401715501,1.5267647303\N,0,1.6090174166,-0.01593 20738,1.5474638899\H,0,2.1164078851,-0.6013115991,-0.5933065143\H,0,-0 .4942751282,2.1140066554,-0.6882517962\H,0,-0.5409459235,2.2339880004, 2.208314928\H,0,2.3500240094,2.0745231781,2.0500608094\H,0,-0.49515695 42,-0.6639183168,2.1211423014\\Version=EM64L-G09RevA.02\State=1-A\MP2/ GTBas1=-356.469183\CCSD(T)/GTBas1=-356.5572273\MP2/GTBas2=0.\MP2/GTBas 3=0.\HF/GTMP2LargeXP=-355.4615046\MP2/GTMP2LargeXP=-356.8599012\HF/GFH FB3=-355.4620314\HF/GFHFB4=-355.4854033\G4MP2=-357.0690568. 1.5442290159,0.0285647147,0.0270430396\C,0,0.070169119,1.5431839772,0 .0270447843\N,0,1.5852506425,1.5430918033,-0.0274192141\N,0,0.04897798 8,1.5529504492,1.5341852881\N,0,1.5696688173,1.5279273865,1.5137238667 \N,0,0.0176965107,0.0175092578,1.5374123647\N,0,1.5534190509,0.0071181 853,1.5341833244\H,0,-0.6724906199,-0.6542052679,-0.5299106173\H,0,2.2 598628613,-0.5646857878,-0.5404621086\H,0,-0.5034476505,2.2746528077,0.5404562193\\Version=EM64L-G09RevA.02\State=1-A\MP2/GTBas1=-388.38236 72\CCSD(T)/GTBas1=-388.4716617\MP2/GTBas2=0.\MP2/GTBas3=0.\HF/GTMP2Lar geXP=-387.3032592\MP2/GTMP2LargeXP=-388.7925679\HF/GFHFB3=-387.3049837 \HF/GFHFB4=-387.3299247\G4MP2=-389.0314521. 0508099092,1.5636393876\H,0,2.0989355981,-0.5765203016,-0.7472522874\H ,0,-0.4921667276,2.1199205798,-0.7471828024\H,0,-0.5862047996,2.253396 5094,2.2080759075\H,0,2.2698431047,2.1807796549,2.0585208675\H,0,-0.62 90670584,-0.6048265385,2.0920410368\H,0,2.2286026079,-0.6759124012,2.2 080028828\\Version=EM64L-G09RevA.02\State=2-A\MP2/GTBas1=-340.1709512\ CCSD(T)/GTBas1=-340.263214\MP2/GTBas2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP =-339.1957459\MP2/GTMP2LargeXP=-340.534509\HF/GFHFB3=-339.1961053\HF/G FHFB4=-339.2190362\G4MP2=-340.7360338. 97\N,0,1.5199103512,0.0372106957,0.013650256\C,0,0.0253144162,1.560176 4397,-0.0089024451\N,0,1.5511063424,1.4957475416,0.0048858444\N,0,0.05 92776612,1.5286919501,1.5176150419\C,0,1.5633136283,1.478956351,1.5096 218238\N,0,0.0358273184,0.069980367,1.5184804347\N,0,1.5665218447,-0.0 334486671,1.5457466178\H,0,-0.5681280413,-0.7232038713,-0.5444844783\H ,0,-0.5243991836,2.3124243572,-0.5673887446\H,0,2.1994031953,2.1123248 257,2.1230808096\\Version=EM64L-G09RevA.02\State=2-A\MP2/GTBas1=-388.1 133955\CCSD(T)/GTBas1=-388.1895842\MP2/GTBas2=0.\MP2/GTBas3=0.\HF/GTMP 2LargeXP=-387.0342488\MP2/GTMP2LargeXP=-388.5142975\HF/GFHFB3=-387.035 2612\HF/GFHFB4=-387.0606966\G4MP2=-388.7392385. 0673383806,1.5077887696,1.5138784409\N,0,1.5886096431,1.5286778085,1.5 402366307\N,0,0.0401687109,0.0625776258,1.5136198237\N,0,1.5595617508, -0.0155067996,1.5399734941\H,0,-0.5763687657,-0.7298019287,-0.55573717 14\H,0,-0.5189484757,2.3235007336,-0.5552077079\\Version=EM64L-G09RevA .02\State=2-A\MP2/GTBas1=-404.0391288\CCSD(T)/GTBas1=-404.1155972\MP2/ GTBas2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP=-402.920716\MP2/GTMP2LargeXP=404.451894\HF/GFHFB3=-402.9224545\HF/GFHFB4=-402.9490738\G4MP2=-404.69 26838. 4986624704\N,0,0.0586907354,0.0359259176,1.5165227621\N,0,1.5055605238 ,0.0212143629,1.5027396838\H,0,-0.6201974477,-0.5953503286,-0.58543497 11\H,0,2.1845027861,2.1333264029,2.0992544641\\Version=EM64L-G09RevA.0 2\State=2-A\MP2/GTBas1=-404.0584813\CCSD(T)/GTBas1=-404.1341939\MP2/GT Bas2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP=-402.944866\MP2/GTMP2LargeXP=-40 4.4714665\HF/GFHFB3=-402.9462138\HF/GFHFB4=-402.9725211\G4MP2=-404.711 3217 39\N,0,1.5694456855,-0.040117361,-0.0390431437\N,0,0.0587633812,1.5167 432392,0.0110849191\N,0,1.5056317711,1.5020285327,-0.0027041746\N,0,-0 .0051222716,1.5780723163,1.5528631059\C,0,1.5137830587,1.5227869816,1. 4986624704\N,0,0.0586907354,0.0359259176,1.5165227621\N,0,1.5055605238 ,0.0212143629,1.5027396838\H,0,-0.6201974477,-0.5953503286,-0.58543497 11\H,0,2.1845027861,2.1333264029,2.0992544641\\Version=EM64L-G09RevA.0 2\State=2-A\MP2/GTBas1=-404.0584813\CCSD(T)/GTBas1=-404.1341939\MP2/GT Bas2=0.\MP2/GTBas3=0.\HF/GTMP2LargeXP=-402.944866\MP2/GTMP2LargeXP=-40 4.4714665\HF/GFHFB3=-402.9462138\HF/GFHFB4=-402.9725211\G4MP2=-404.711 3217
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