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Volumn 48, Issue 16, 2009, Pages 2978-2982

Carbanion or amide? first charge density study of parent 2-Picolyllithium

Author keywords

[No Author keywords available]

Indexed keywords

BONDING PROPERTY; C ATOMS; ELECTRON DENSITY DISTRIBUTION; ELECTROPHILES; ELECTROPHILIC ATTACK; ELECTROSTATIC POTENTIALS; ENAMIDES; METHYL GROUP; NEGATIVE CHARGE;

EID: 70349904381     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200806221     Document Type: Article
Times cited : (56)

References (45)
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    • Moreover, we found a bond critical point between the two picolyl anion nitrogen atoms, but on a very low density level. Similar examples of weak attractive interactions are known (recent N-N example: E. A. Zhurova, V. V. Zhurov, A. A. Pinkerton, J. Am. Chem. Soc. 2007,129, 13887) and should not be interpreted as classical chemical bonds. This phenomenon is currently under further investigation.
    • Moreover, we found a bond critical point between the two picolyl anion nitrogen atoms, but on a very low density level. Similar examples of weak attractive interactions are known (recent N-N example: E. A. Zhurova, V. V. Zhurov, A. A. Pinkerton, J. Am. Chem. Soc. 2007,129, 13887) and should not be interpreted as classical chemical bonds. This phenomenon is currently under further investigation.
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    • Scherer et al. found in their substituted picolyllithium a bond path between the methylene carbon atom and lithium. This bond was 0.14 Ǻ shorter than the corresponding distance in PicLi (Ref. [11]).
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    • 2 are the two eigenvalues of the Hessian perpendicular to the bond).
    • 2 are the two eigenvalues of the Hessian perpendicular to the bond).
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    • All given charges were determined by subtraction of the integrated charge density over atomic basins defined by the zero-flux surface (vp(r)n, 0, where n is the normal vector on the surface) from the atomic number
    • All given charges were determined by subtraction of the integrated charge density over atomic basins defined by the zero-flux surface (vp(r)n = 0, where n is the normal vector on the surface) from the atomic number.
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    • Valence shell charge concentrations are (3, 3) critical points (minima) in ∇2ρr
    • 2ρ(r).
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    • 2ρ(r) is extended towards Li', only a single VSCC pointing to Li is present.
    • 2ρ(r) is extended towards Li', only a single VSCC pointing to Li is present.


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