Electron density and bonding at inverted carbon atoms: An experimental study of a [1.1.1]propellane derivative

Marc Messerschmidt; Stephan Scheins; Lutz Grubert; Michael Pätzel; Günter Szeimies; Carsten Paulmann; Peter Luger

doi:10.1002/anie.200500169

Electron density and bonding at inverted carbon atoms: An experimental study of a [1.1.1]propellane derivative

Marc Messerschmidt, Stephan Scheins, Lutz Grubert, Michael Pätzel, Günter Szeimies, Carsten Paulmann, Peter Luger

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

Abstract

Synchrotron radiation was required for high-resolution diffraction experiments to determine the electron density and analyze the topology of a new [1.1.1]propellane derivative. A bond path with a bond critical point of significant electron density was found between the "inverted" bridgehead atoms C4⋯C4a (see picture), which is characteristic for a covalent bond; however, no charge accumulation at the bond critical point was seen. (Chemical Equation Presented)

Original language	English (US)
Pages (from-to)	3925-3928
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	44
Issue number	25
DOIs	https://doi.org/10.1002/anie.200500169
State	Published - Jun 20 2005
Externally published	Yes

Keywords

Density functional calculations
Electron density
Propellanes
Solid-state structures
Strained molecules

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1002/anie.200500169

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AU - Messerschmidt, Marc

AU - Scheins, Stephan

AU - Grubert, Lutz

AU - Pätzel, Michael

AU - Szeimies, Günter

AU - Paulmann, Carsten

AU - Luger, Peter

PY - 2005/6/20

Y1 - 2005/6/20

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AB - Synchrotron radiation was required for high-resolution diffraction experiments to determine the electron density and analyze the topology of a new [1.1.1]propellane derivative. A bond path with a bond critical point of significant electron density was found between the "inverted" bridgehead atoms C4⋯C4a (see picture), which is characteristic for a covalent bond; however, no charge accumulation at the bond critical point was seen. (Chemical Equation Presented)

KW - Density functional calculations

KW - Electron density

KW - Propellanes

KW - Solid-state structures

KW - Strained molecules

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Electron density and bonding at inverted carbon atoms: An experimental study of a [1.1.1]propellane derivative

Abstract

Keywords

ASJC Scopus subject areas

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