Abstract
Stable molecular structures of heterocubane systems B4N4H8 2 and Be4O4H8, isoelectronic to the cubane molecule, are investigated by ab initio (RHF/6-31G**, MP2(full)/6-31C**, and MP2(full)/6-311+ + G**) methods and are shown to be highly thetmodynamically stable. Decomposition of structure 2 into two 1,3,2,4-diazadiboroethidine molecules 6 or four iminobomne NBNH molecules 11 is an endothermal process taking 10.1 (RHF/6-31G**), 39.6 (MP2(full)/6-31G**) kcaUmole and 140.6 (RHF/6-31G**), 161.4 (MP2(full)/6-31G**) kcal/mole, respectively. Decomposition of structure 3 into two 1,3,2,4-dioxydi-beryllothidine molecules 12 or four molecules 13 is also an endothermal reaction taking 22.1 (RHF/6-31G**), 39.8 (MP2(full)/6-31G**) kcal/mole and 127.1 (RHF/6-31G**), 155.2 (MP2(full)/631G**) kcal/mole, respectively. The geometrical characteristics of simple molecules BeH2 15, Be2 16 and 17, Be2H2 18, Be2H4 19, BeO 20, and Be2O2 21 are calculated.
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Translated from Zhumal Struktumoi Khim ii, Vol. 41, No. 1, pp. 3-13, January–February, 2000
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Minyaev, R.M. AB initio study of thermodynamic stability and structure of cage molecules B4N4H8 and Be4O4H8. J Struct Chem 41, 1–10 (2000). https://doi.org/10.1007/BF02684721
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DOI: https://doi.org/10.1007/BF02684721