Calculations of thermodynamic stability of CpCoC2B9H11 cobaltacarborane isomersстатья
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Аннотация:Quantum-chemical calculations of the geometry and energies of nine possible isomers of 12-vertex cobaltacarborane CpCoC2B9H11 (1) were carried out by the DFT method (PBEPBE/DGDZVP/DGA1). Thermodynamic stability of the isomers increases with increasing distance between the carbon atoms in the cage and is virtually independent of the position of the CpCo vertex. The relative stabilities of the 1,2,3-(17.57 kcal mol−1), 1,2,4-(3.72 kcal mol−1), and 1,2,9-isomers of 1 (0 kcal mol−1) are similar to the corresponding values for the ortho (17.61 kcal mol−1), meta (3.21 kcal mol−1), and para isomers (0 kcal mol−1) of carborane C2B10H12. The results of the present study confirm a close similarity of the CpCo and BH fragments in metallacarborane chemistry.