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- W2015490004 abstract "Patterns of localized and delocalized chemical bonding obtained using the recently proposed adaptive natural density partitioning (AdNDP) provide a qualitative description of electronic structure but miss any quantitative information. Descriptors, such as the electron localization function (ELF), provide quantitative characteristics of bonding and can enhance the usefulness of qualitative patterns. In the present study, we used ELF and a related construct, charge-density-weighted ELF (ELF rho), to characterize localized and delocalized bonding in a variety of systems. It is demonstrated that ELF rho yields a more detailed description than ELF when used to analyze bonding in aromatic, conflicting aromatic, and antiaromatic systems. Both canonical molecular orbitals (CMOs) and localized multicenter two-electron (nc-2e) bonds obtained in the latter case by AdNDP localization are used to calculate ELF rho." @default.
- W2015490004 created "2016-06-24" @default.
- W2015490004 creator A5020057448 @default.
- W2015490004 creator A5064648161 @default.
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- W2015490004 date "2009-10-09" @default.
- W2015490004 modified "2023-09-26" @default.
- W2015490004 title "Quantitative Characteristics of Qualitative Localized Bonding Patterns" @default.
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- W2015490004 doi "https://doi.org/10.1021/jp906914y" @default.
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