Citation: Chuan Bao ZHU, Ji Min YAN. INVESTIGATION ON THE INTERACTION OF THE HALOGEN ATOMS WITH THE C₆₀ CAGE IN THE HALOGEN-ENCLOSED COMPLEXES (HALOGEN@C₆₀)[J]. Chinese Chemical Letters, ;1995, 6(10): 867-870. shu

INVESTIGATION ON THE INTERACTION OF THE HALOGEN ATOMS WITH THE C₆₀ CAGE IN THE HALOGEN-ENCLOSED COMPLEXES (HALOGEN@C₆₀)

Institute of Chemistry Academia Sinica, Beijing 100080

Received Date: 17 February 1995

Fund Project: This research is supported by the National Natural Science Foundation of China.

The interaction between C₆₀ cage and the center halogen atoms in endohedral complexes (Halogen@C₆₀) (Halogen=Hal=F,Cl,Br,I),including electro-static interaction,dispersive interaction and repulsive interaction,have been calculated by molecular mechanics method combined with the results obtained by quantum-chemical EHMO/ASED method.The computational results show that the total interaction is attraction which reduces the energy of the endohedral complex system except for (I@C₆₀),and the electro-static interaction plays a decisive role in the three forms of interactions,reaching up more than 90%.For the endohedral complex (I@C₆₀),the resultant non-bonded interaction is repulsive.There is a similar variation trend for the total energy variation of system △E_tot and the total interaction energy E_inter,of which the order is (F@C₆₀) < (Cl@C₆₀) < (Br@C₆₀) < (I@C₆₀).
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