A. L. Ivanovskii, A. A. Sofronov, Yu. N. Makurin, “Quantum-chemical simulation of the interaction between the Ti8C12 metallocarbohedrene and the CHCl3 molecule”, Mendeleev Commun., 2001, Volume 11, Issue 2,Pages 59

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Quantum-chemical simulation of the interaction between the Ti₈C₁₂ metallocarbohedrene and the CHCl₃ molecule

A. L. Ivanovskii^a, A. A. Sofronov^b, Yu. N. Makurin^b

^a Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation
^b Department of Physical and Colloid Chemistry, Urals State Technical University, Ekaterinburg, Russian Federation

Abstract: The interactions of the Ti₈C₁₂ metallocarbohedrene with halogen-containing addends are discussed on the basis of ab initio calculations of the Ti₈C₁₂(CHCl₃) adduct.

Language: English

DOI: 10.1070/MC2001v011n02ABEH001340