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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
Author(s) -
Chęcińska Lilianna,
Mebs Stefan,
Ośmiałowski Borys,
Zakrzewska Anna,
Ejsmont Krzysztof,
Kohout M.
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600223
Subject(s) - wave function , chemistry , electron , atom (system on chip) , density functional theory , electronic structure , molecule , atoms in molecules , computational chemistry , kernel (algebra) , molecular physics , chemical physics , atomic physics , physics , quantum mechanics , mathematics , computer science , organic chemistry , combinatorics , embedded system
Despite the immense growth in interest in difluoroborate dyes, the nature of the interactions of the boron atom within the N‐BF 2 ‐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 BF 2 .