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- W2364697051 abstract "Fullerenes and porphyrins or metalloporphyrins form supramolecular complexes by non-bonding interaction.The geometric structures of fullerenes and metalloporphyrins(M=Zn,Cd,Hg) are optimized by the Perdew-Burke-Ernzerhof(PBE) density functional methods.The interaction energies of computation △Eint are in the range from-12.0 to-16.0 kcal/mol.It shows electrostatic interactions take a leading role in the total attractive interactions according to decomposition of the interaction energies △Eint.In addition to examining relativistic effects impact on the interaction of C60/MP,the problem of charge-transfer between C60 and porphyrin or metalloporphyrin is analyzed.The nature of their interactions is further explained." @default.
- W2364697051 created "2016-06-24" @default.
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- W2364697051 date "2009-01-01" @default.
- W2364697051 modified "2023-09-25" @default.
- W2364697051 title "Supramolecular Interactions between Fullerenes and Metalloporphyrins" @default.
- W2364697051 hasPublicationYear "2009" @default.
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