화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.9, 3074-3079, 2010
Quantitative Characteristics of Qualitative Localized Bonding Patterns
Patterns of localized and delocalized chemical bonding obtained Using (lie recently proposed adaptive natural density partitioning (AdNDP) provide a qualitative description of electronic structure but miss ally quantitative information. Descriptors. such as the election localization functions (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 (ELE 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