引用本文:
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.
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.
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.
INVESTIGATION ON THE INTERACTION OF THE HALOGEN ATOMS WITH THE C60 CAGE IN THE HALOGEN-ENCLOSED COMPLEXES (HALOGEN@C60)
摘要:
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 △Etot and the total interaction energy Einter,of which the order is (F@C60) < (Cl@C60) < (Br@C60) < (I@C60).
English
INVESTIGATION ON THE INTERACTION OF THE HALOGEN ATOMS WITH THE C60 CAGE IN THE HALOGEN-ENCLOSED COMPLEXES (HALOGEN@C60)
Abstract:
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 △Etot and the total interaction energy Einter,of which the order is (F@C60) < (Cl@C60) < (Br@C60) < (I@C60).
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