Experimental charge density of ferrocenyl derivative of β-lactam

Sylwia Pawlędzio; Anna Makal; Damian Plażuk; Krzysztof Woźniak

doi:10.1016/j.molstruc.2020.128274

Experimental charge density of ferrocenyl derivative of β-lactam

Sylwia Pawlędzio, Anna Makal, Damian Plażuk, Krzysztof Woźniak

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

3 Scopus citations

Abstract

The experimental charge density of the novel ferrocenyl derivative was accomplished with the Hansen-Coppens formalism and analysed according to the Bader's theory. The crystal structure was described from structural, energetic and charge density points of view. Various sets of intermolecular interactions were found in the crystal lattice and compared to the similar compounds.

Original language	English
Article number	128274
Journal	Journal of Molecular Structure
Volume	1217
DOIs	https://doi.org/10.1016/j.molstruc.2020.128274
State	Published - Oct 5 2020
Externally published	Yes

Funding

This work was financially supported by the National Science Centre (NCN) under two grants: Maestro grant (KW, SP): DEC-2012/04/A/ST5/00609 and OPUS grant (AM): DEC- 2012/05/B/ST5/00300 . The data were collected at the Core Facility for crystallographic and biophysical research to support the development of medicinal products sponsored by the Foundation for Polish Science (FNP).

Funders	Funder number
Fundacja na rzecz Nauki Polskiej
Narodowe Centrum Nauki	DEC-2012/04/A/ST5/00609, DEC- 2012/05/B/ST5/00300

Keywords

Experimental charge density
Ferrocenyl derivative
Hansen-coppens formalism
β-lactam

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10.1016/j.molstruc.2020.128274

Cite this

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title = "Experimental charge density of ferrocenyl derivative of β-lactam",

abstract = "The experimental charge density of the novel ferrocenyl derivative was accomplished with the Hansen-Coppens formalism and analysed according to the Bader's theory. The crystal structure was described from structural, energetic and charge density points of view. Various sets of intermolecular interactions were found in the crystal lattice and compared to the similar compounds.",

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AU - Pawlędzio, Sylwia

AU - Makal, Anna

AU - Plażuk, Damian

AU - Woźniak, Krzysztof

PY - 2020/10/5

Y1 - 2020/10/5

N2 - The experimental charge density of the novel ferrocenyl derivative was accomplished with the Hansen-Coppens formalism and analysed according to the Bader's theory. The crystal structure was described from structural, energetic and charge density points of view. Various sets of intermolecular interactions were found in the crystal lattice and compared to the similar compounds.

AB - The experimental charge density of the novel ferrocenyl derivative was accomplished with the Hansen-Coppens formalism and analysed according to the Bader's theory. The crystal structure was described from structural, energetic and charge density points of view. Various sets of intermolecular interactions were found in the crystal lattice and compared to the similar compounds.

KW - Experimental charge density

KW - Ferrocenyl derivative

KW - Hansen-coppens formalism

KW - β-lactam

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VL - 1217

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

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ER -

Experimental charge density of ferrocenyl derivative of β-lactam

Abstract

Funding

Keywords

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