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Eleonora Echegaray Carlos Cárdenas Sandra Rabi Nataly Rabi Sungmin Lee Farnaz Heidar Zadeh Alejandro Toro-Labbe James S. M. Anderson Paul W. Ayers 《Journal of molecular modeling》2013,19(7):2779-2783
In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the highest occupied molecular orbital. The highest occupied molecular orbital (HOMO) controls the location of the regions where the Fukui function is negative, supporting the postulate that negative values of the Fukui function are associated with orbital relaxation effects and nodal surfaces of the frontier orbitals. Significant negative values for the condensed Fukui function, however, were not observed. Figure
The ?10?5isosurface of $ {f^{-}}\left( \mathbf{r} \right) $ (opaque silver surface) traces the nodal regions of the HOMO (translucent colored lobes, with different colors for different phases) of the phenoxide anion 相似文献
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Echegaray Eleonora Rabi Sandra Cárdenas Carlos Zadeh Farnaz Heidar Rabi Nataly Lee Sungmin Anderson James S. M. Toro-Labbe Alejandro Ayers Paul W. 《Journal of molecular modeling》2014,20(3):1-7
Journal of Molecular Modeling - A new 3D graphical representation of DNA sequences is introduced. This representation is called 3D-dynamic representation. It is a generalization of the 2D-dynamic... 相似文献
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