期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 23, 期 12, 页码 1198-1209出版社
WILEY
DOI: 10.1002/jcc.10067
关键词
Hirshfeld partitioning; Hirshfeld charges; atomic dipole moments; Fukui functions; atoms in molecules
In the Hirshfeld partitioning of the electron density. the Molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density. constructed by superimposing the isolated atom electron densities placed on the positions the atoms have in the molecule, A maximal conservation of the information of the isolated atoms in the atoms-in-molecule, is thereby secured, Atomic charges, atomic dipole moments, and Fukui functions resulting from the Hirshfeld partitioning, of the electron densitiy are computed for a large series of molecules. In a representative set of organic and hypervalent molecules. they are compared with other commonly used population analysis methods. The expected bond polarities are recovered, but the charges are much smaller compared to other methods. Condensed Fukui function,, for it large number of molecules, undergoing an electrophilic or a nucleophilic attack. are computed and compared with the HOMO and LUMO densities, integrated over the Hirshfeld atoms in molecules.
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