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  Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement

Checinska, L., Mebs, S., Osmialowski, B., Zakrzewska, A., Ejsmont, K., & Kohout, M. (2016). Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement. ChemPhysChem, 17(15), 2395-2406. doi:10.1002/cphc.201600223.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-96F4-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-9475-4
Genre: Journal Article

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 Creators:
Checinska, Lilianna1, Author
Mebs, Stefan1, Author
Osmialowski, Borys1, Author
Zakrzewska, Anna1, Author
Ejsmont, Krzysztof1, Author
Kohout, M.2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: Despite the immense growth in interest in difluoroborate dyes, the nature of the interactions of the boron atom within the N-BF2-O kernel is not yet fully understood. Herein, a set of real-space bonding indicators is used to quantify the electronic characteristics of the dative N-B bond in difluoroborate derivatives. The atoms-in-molecules (AIM) partitioning scheme is complemented by the electron localizability indicator (ELI-D) approach, and both were applied to experimental and theoretical electron-density distributions (X-ray constrained wavefunction fitting vs. DFT calculations). Additionally, Fermi orbital analysis was introduced for small DFT models to support and extend the findings for structures that contain BF2.

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 Dates: 2016-05-312016-05-31
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000381187900016
DOI: 10.1002/cphc.201600223
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Title: ChemPhysChem
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 17 (15) Sequence Number: - Start / End Page: 2395 - 2406 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790