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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| Authors: | Dr. Lilianna Chęcińska Dr. Stefan Mebs Dr. Borys Ośmiałowski Dr. Anna Zakrzewska Dr. Krzysztof Ejsmont Dr. M. Kohout |
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| Affiliation: | 1. Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of Lodz, ?ód?, Poland;2. Institut für Experimentalphysik, Freie Universit?t Berlin, Berlin, Germany;3. Faculty of Chemical Technology and Engineering, University of Technology and Life Sciences, Bydgoszcz, Poland;4. Faculty of Chemistry, Opole University, Opole, Poland;5. Max Planck Institute for Chemical Physics of Solids, Dresden, Germany |
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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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| Keywords: | boron chemical bonding dative bonds Fermi orbitals quantum chemistry |
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