期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 10, 期 18, 页码 4416-4421出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200400663
关键词
bond energy; bond theory; charge density; density functional calculations; inclusion compounds
The structure, energetics, and electron density in the inclusion complex of He in adamantane, C10H16, have been studied by density functional theory calculations at the B3LYP6-311++G(2p,2d) level. Topological analysis of the electron density shows that the He atom is connected to the four tertiary C-t atoms in the cage by atomic interaction lines with (3,-1) critical points. The calculated dissociation energy of the complex He@adamantane(g)=adamantane(g) + He(g) of DeltaE = -645 kJ mol(-1) nevertheless shows that the He-C-t interactions are antibonding.
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