Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization.
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چکیده
منابع مشابه
Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization
We show that the delocalization indices calculated within the framework of the quantum theory of atoms in molecules provide an excellent basis for the definition of a bond order in polycyclic aromatic hydrocarbons. We show that the two-electron information contained within the delocalization index can be estimated from the electron density at the bond critical point, a mapping that has no a pri...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2005
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp055864r