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Quantifying Electron Delocalization in Electrides
Journal of Chemical Theory and Computation, 2015Electrides are ionic solids whose anions are electrons confined to crystal voids. We show that our electron delocalization range function EDR(r;d), which quantifies the extent to which an electron at point r in a calculated wave function delocalizes over distance d, provides useful insights into electrides.
Benjamin G, Janesko +2 more
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Delocalized π-Electrons and Odours
Nature, 1968THERE are several natural and synthetic compounds with odours which have been used to identify the substances. It has been noted1 that for a substance to stimulate the sensory processes of the nerves it is necessary that some molecules leave the main part of the substance and pass into the nasal cavity.
R K, Shah, A A, Shaikh, L F, Rabari
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Electronic delocalization in small water rings
Physical Chemistry Chemical Physics, 2015Delocalized molecular orbitals of water rings (n = 3–6).
Bo Wang +8 more
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Revealing Electron Delocalization through the Source Function
The Journal of Physical Chemistry A, 2011The source function (SF) introduced in late 90s by Bader and Gatti quantifies the influence of each atom in a system in determining the amount of electron density at a given point, regardless of the atom's remote or close location with respect to the point. The SF may thus be attractive for studying directly in the real space somewhat elusive molecular
E. Monza +3 more
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Electronic Delocalization and Biochemical Evolution
Nature, 1963IN a stimulating article in Nature Pullman and Pullman1 direct attention to the fact that many essential biomolecules contain resonance systems with delocalized π-electrons. The authors are right in stressing their importance for the function of these molecules in life processes; but the authors' claim that this is “one essential, although apparently ...
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Theoretical analysis of electronic delocalization
The Journal of Chemical Physics, 1998A block-localized wave function method is introduced to evaluate the electronic delocalization effect in molecules. The wave function for the hypothetical and strictly localized structure is constructed based on the assumption that all electrons and primitive basis functions can be divided into several subgroups; each localized molecular orbital is ...
Yirong Mo, Sigrid D. Peyerimhoff
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Electron delocalization in paramagnetic metallocarboranes
Journal of the American Chemical Society, 1974Abstract : The isotropic shifts of the 11B and 13C nuclear resonances in paramagnetic metallocarboranes of the type (C5H5)M(C2BnH(n+2)) and M(C2BnH(n+2))2 where M = Cr(III), Fe(III), Ni(III), Co(III), and n = 9,8,7,6, were evaluated. Electron spin resonance data are also discussed. The mode of electron delocalization is primarily ligand to metal charge
Richard J. Wiersema +1 more
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How far do electrons delocalize?
The Journal of Chemical Physics, 2014Electron delocalization is central to chemical bonding, but it is also a fundamentally nonclassical and nonintuitive quantum mechanical phenomenon. Tools to quantify and visualize electron delocalization help to understand, teach, and predict chemical reactivity. We develop a new approach to quantify and visualize electron delocalization in real space.
Benjamin G, Janesko +2 more
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Journal of Molecular Structure: THEOCHEM, 1992
Abstract A comparison is made between the one-electron delocalization representation and the electron-pair delocalization representation for the generalized S N 2 reaction N − + RX → NR + X − . It is concluded that although the one-electron delocalization representation is less familiar, its wavefunction is easier to manipulate.
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Abstract A comparison is made between the one-electron delocalization representation and the electron-pair delocalization representation for the generalized S N 2 reaction N − + RX → NR + X − . It is concluded that although the one-electron delocalization representation is less familiar, its wavefunction is easier to manipulate.
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