title: Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Refinement.
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 .
authors.affiliation: Department of Theoretical and Structural Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236, Łódź, Poland. lilach@uni.lodz.pl.
authors.forename: Lilianna
authors.identifier: http://orcid.org/0000-0002-3546-920X
authors.initials: L
authors.lastname: Chęcińska
authors.affiliation: Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, 14195, Berlin, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Mebs
authors.affiliation: Faculty of Chemical Technology and Engineering, University of Technology and Life Sciences, Seminaryjna 3, 85-326, Bydgoszcz, Poland.
authors.forename: Borys
authors.identifier: http://orcid.org/0000-0001-9118-9264
authors.initials: B
authors.lastname: Ośmiałowski
authors.affiliation: Faculty of Chemical Technology and Engineering, University of Technology and Life Sciences, Seminaryjna 3, 85-326, Bydgoszcz, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Zakrzewska
authors.affiliation: Faculty of Chemistry, Opole University, Oleska Street 48, 45-052, Opole, Poland.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Ejsmont
authors.affiliation: Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187, Dresden, Germany.
authors.forename: M
authors.identifier: http://orcid.org/0000-0002-5380-7719
authors.initials: M
authors.lastname: Kohout
keywords: Fermi orbitals; boron; chemical bonding; dative bonds; quantum chemistry