AB initio study of thermodynamic stability and structure of cage molecules B4N4H8 and Be4O4H8 |
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Authors: | R M Minyaev |
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Institution: | (1) Scientific Research Institute of Physical and Organic Chemistry, Rostov State University, Rostov-on-Don |
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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.
Translated from Zhumal Struktumoi Khim ii, Vol. 41, No. 1, pp. 3-13, January–February, 2000 |
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