Ab Initio Studies on Boron and Carbon Clusters of Ih Symmetry(Ⅰ)──Geometries and Stabilities of B32,C2B30 and B32H322-

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (5): 754.

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Ab Initio Studies on Boron and Carbon Clusters of I_h Symmetry(Ⅰ)──Geometries and Stabilities of B₃₂,C₂B₃₀ and B₃₂H₃₂^2-

ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian

Institute of Theoretical Chemistry, State Key Laboratory of Compulational Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1993-07-10 Revised:1994-03-17 Online:1994-05-24 Published:1994-05-24

Abstract

Abstract: In this paper,the ab initio calculations are carried out on the geometries,stabilities and reactivities of the boron and carbon clusters with 32 vertices. The optimization calculations show that B₃₂ is the most stable cluster when 12 five-coordinated and 20 six-coordinated borons are not in the same spherical surface.Two kinds of obtained B─Bdistances (R₅₆,R₆₆) verify Lipscomb's a set of empirical values.The calculated results of the electron structure,total energies and the atom populations for B₃₂ and B₃₂H₃₂^2- indicate that the number of bonding framework orbitals satisfies Wade's rule and that neutral B₃₂H₃₂ is possibly stable,while its symmetry must be lower than I_h.For C₂B₃₀the calculation of the bonded energy and the analysis of the frontier orbital characters suggest that the thermal stability of C₂B₃₀ is higher and the reactivity of the accepted electron of it is stronger.

Key words: Borane, Carborane, Thermal stability, Reactivity

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ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian. Ab Initio Studies on Boron and Carbon Clusters of I_h Symmetry(Ⅰ)──Geometries and Stabilities of B₃₂,C₂B₃₀ and B₃₂H₃₂^2-[J]. Chem. J. Chinese Universities, 1994, 15(5): 754.

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Ab Initio Studies on Boron and Carbon Clusters of I_h Symmetry(Ⅰ)──Geometries and Stabilities of B₃₂,C₂B₃₀ and B₃₂H₃₂^2-

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