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Optimized Structures and Relative Stabilities of the Carboranes from Ab Initio Calculations
Author(s) -
Ott Jane J.,
Gimarc Benjamin M.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070510
Subject(s) - ab initio , polyhedron , ab initio quantum chemistry methods , chemistry , computational chemistry , molecular geometry , atom (system on chip) , bond length , molecular physics , crystallography , geometry , molecule , crystal structure , mathematics , organic chemistry , computer science , embedded system
Ab initio calculations at the STO‐3G level were performed on almost all of the possible isomers for the entire series of closo ‐carboranes, C 2 B n ‐2 H n , 5 ⩽ n ⩽ 12. Geometry optimizations using the gradient method were also included in all calculations. We report here the relative energies obtained for the various isomers as well as the optimized structures. These calculations confirm our previous predictions of relative stabilities obtained from topological charge stabilization. Comparisons of our structures with those from experimental data provide us with a measure of reliability for bond distances obtained using ab initio SCF MO calculations at the STO‐3G level. Results from the geometry optimization substantiated the experimentally known fluxional behavior of the 8 and 11 atom polyhedra.