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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

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Kohout,  M.
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-96F4-D
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.