Photoelectron spectra and electronic structure of boron difluoride β-diketonates with aromatic substituents

Vovna, V. I.; Tikhonov, Sergey A.; L’vov, I. B.

doi:10.1134/s0036024413040304

Cited by 18 publications

(7 citation statements)

References 7 publications

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“…Below, we discuss the results of our study of the electronic structure of 11 boron β‐diketonates using UPS (vapors) and DFT calculations.…”

Section: Methodsmentioning

confidence: 99%

“… UV‐photoelectron spectra and energy diagrams of F 2 BAcac: а) calculated electronic energies – ε i , b) corrected – ε i ( π 3 : 2.0; n : 2.4; F2 p : 3.4 eV), and с) experimental IEs composed of the third band …”

Section: Methodsmentioning

confidence: 99%

“…Boron b-diketonates ( 2 B(OAC(R 1 ) ACHAC(R 2 )AO) have a crystal structure, high melting temperature, and intensive luminescence [25][26][27][28][29] and their applications are tied to these properties. [30][31][32] Below, we discuss the results of our study of the electronic structure of 11 boron b-diketonates [33][34][35][36][37] using UPS (vapors) and DFT calculations.…”

Section: Boron B-diketonate Complexesmentioning

confidence: 99%

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Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Osmushko

Vovna

Tikhonov

et al. 2015

Int J of Quantum Chemistry

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Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X‐ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron β‐diketonates and d‐metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross‐sections. According to DFT calculation results, the one‐electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima. © 2015 Wiley Periodicals, Inc.

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“…Below, we discuss the results of our study of the electronic structure of 11 boron β‐diketonates using UPS (vapors) and DFT calculations.…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Boron B-diketonate Complexesmentioning

confidence: 99%

See 1 more Smart Citation

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Osmushko

Vovna

Tikhonov

et al. 2015

Int J of Quantum Chemistry

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show abstract

“…Various types of asymmetric complexes and tunable emissions have been reported. [24][25][26][27][28][29][30][31][32][33][34] Emission colors can be modulated both in the solution and in solid states. In addition, a photo-responsive ketoiminate was obtained using a dithienylethene unit.…”

Section: Building Blocks For Constructing Nanostructures and Supramolmentioning

confidence: 99%

Recent progress of optical functional nanomaterials based on organoboron complexes with β-diketonate, ketoiminate and diiminate

2015

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The synthesis and application of organoboron complexes are a highly relevant topic owng to their unique characteristics. Based on their emissive properties, these complexes have been used to make novel optical materials and devices; boron β-diketonate is a simple and robust organoboron complex. From a series of recent studies, unique and versatile optical properties have been reported. In this review, we introduce the results of primarily recent studies on boron diketonate and related compounds containing polymers and particularly explain their optical properties. Initially, the multi-emission of boron diketonate derivatives and its application to biotechnology are explained. Next, the formation of nanostructures and its emission properties are demonstrated. The modulation of optical properties by mechanical stress is also presented. Finally, recent progress in the development of solid-emissive materials are shown with boron diketonates and their derivatives, which have aggregation-induced emission properties. The versatility of boron diketonates as a building block for the preparation of functional optical materials is the focus of this review.

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“…The structure of the occupied MOs of I, II, III, and related compounds has been studied experimentally by the ultraviolet photoelectron spectroscopy [21,22,23].…”

Section: Resultsmentioning

confidence: 99%

Excited states and absorption spectra of 2-β-diketonato-1,3,2-benzodioxaborol with aromatic substituents: Quantum-chemistry modeling

Kazachek

Svistunova

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Photoelectron spectra and electronic structure of boron difluoride β-diketonates with aromatic substituents

Cited by 18 publications

References 7 publications

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Recent progress of optical functional nanomaterials based on organoboron complexes with β-diketonate, ketoiminate and diiminate

Excited states and absorption spectra of 2-β-diketonato-1,3,2-benzodioxaborol with aromatic substituents: Quantum-chemistry modeling

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