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note
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2ρ(r) > 0) in the topology of the electronic density (cf. ref 44).
-
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51
-
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3342930411
-
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VSCC refers to the region of charge concentration corresponding to the outermost quantum shell of an atom where the Laplacian of the electronic density is negative (cf. ref 44).
-
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52
-
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3342940842
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note
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A BCP is the point of minimum electronic density ρ(r) along a bond or bond path (cf. ref 44).
-
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53
-
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3343027175
-
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note
-
The bond ellipticity ε is a measure of the extent to which charge preferentially accumulates in a given plane along a bond or bond path. A value of zero reflects the cylindrical symmetry usually associated with single or triple bonds and a value larger than zero is indicative of the elliptical symmetry often associated with double bonds (cf. ref 44).
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3342922717
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b(r) are characteristics of a strong covalent bond (cf. ref 44).
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The energies of the triphenylsilyl and triphenylsilyloxy radicals were obtained from ROB3LYP/6-311+G(2d, p) calculations based on ROB3LYP/6-3IG* optimized geometries.
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