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

Kazachek, M. V.; Svistunova, I. V.

doi:10.1016/j.saa.2015.03.112

Cited by 13 publications

(3 citation statements)

References 19 publications

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“…Previously, we published results on research of boron difluoride dibenzoylmethanate, BF 2 Dbm, and boron 1,2-dioxiphenylene, BPheO 2 Dbm, using ultraviolet photoelectron spectroscopy (UPS), XPS, and DFT. As we showed in refs − , the DFT and TDDFT approaches make it possible to calculate energies of the electron levels and excited states of β-diketonate boron complexes with a good accuracy, which is a theoretical basis for unambiguous interpretation of the XPS and absorption spectra and for analysis of electronic effects of substitution for a number of BF 2 Dbm derivatives.…”

Section: Introductionmentioning

confidence: 89%

“…The hybrid three-parameter functional B3LYP is successfully used for DFT calculations of boron complexes. − In our review it was shown that the hybrid B3LYP functional − gives good results for investigation of the electronic structure of boron complexes by XPS. On the basis of the use of the B3LYP functional in our previous studies, ,− we also used it in this work. This allows excluding an influence of the functional type on the electronic effects of substitution.…”

Section: Experimental and Calculation Methodsmentioning

confidence: 99%

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Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

et al. 2016

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Electronic structure and optical properties of boron difluoride dibenzoylmethanate BF2Dbm and its four derivatives were studied using X-ray photoelectron spectroscopy, absorption and luminescence spectroscopy, and quantum chemistry (DFT and TDDFT). In a series of the studied compounds, the relationship of molecular design and optical properties has been revealed. At the transition from BF2Dbm to BF2Dbm(OCH3)2, the HOMO-LUMO energy gap decreases, resulting in a bathochromic shift of the optical spectra. Substitution of one methoxy group by the nitro group in BF2Dbm(OCH3)2 causes a decrease in the contribution of the chelate ring π-orbital in the LUMO, resulting in a lower value of charge transfer from the substituents to the chelate ring in the case of the first excited state, which determines the characteristics of the main absorption bands. The nitro group transition from the m- to p-position of the benzene ring causes a change in the nature of the main bands of the optical spectra due to the increase of the splitting value of the LUMO and LUMO+1 levels. The main band in the optical spectra of the complex containing the C10H7 group is associated with the charge transfer transitions.

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Section: Introductionmentioning

confidence: 89%

Section: Experimental and Calculation Methodsmentioning

confidence: 99%

Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

et al. 2016

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“…The most reliable information on the electronic structure of chemical compounds can be obtained by the combined methods of photoelectron spectroscopy and quantum chemical calculations. [19][20][21] The use of the absorption spectroscopy method and the results of the excited state modeling allow the effect of substituents on spectral characteristics [22][23][24] to be assessed.…”

Section: Introductionmentioning

confidence: 99%

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Tikhonov

Sidorin

Ksenofontov

et al. 2023

Phys. Chem. Chem. Phys.

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Electronic structure, cationic, and excited states of nitrogen-containing spiroborates

Sidorin

Tikhonov²,

Samoilov³

et al. 2023

J Mol Model

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Electronic structure, cationic and excited states of three spiroborate complexes (2-acetylacetonato-1,3,2benzodioxaborol, its NH-and NMe-derivatives) and three corresponding ligands (acetylacetone, 4aminopent-3-en-2-one and 4-methylaminopent-3-en-2-one) were studied by photoelectron spectroscopy, absorption spectroscopy, high-level ab initio quantum chemical computations, including the algebraic diagrammatic construction method for the polarization propagator of the second order, the outer-valence Green's function method, the density functional approach, and the time-dependent density functional approach. Analysis of experimental and calculated data allowed determining the in uence of functional groups on the parameters of the electronic structure and energy of electronic transitions. Compared to acetylacetone and its NH-and NMe-derivatives, the upper lled molecular orbitals of the corresponding spiroborates are stabilized at 0.4-1.7 eV, which is due to the positive charge of the ligand due to the acceptor properties of the dioxyphenylene fragment. Among the studied compounds, when replacing the oxygen atom in the α-position with the NH-or NMe-group, a bathochromic shift of intense bands in the absorption spectra is observed, since the energy intervals between the orbitals of the π 3 and π 4 ligand are reduced. In addition, in a number of spiroborates, the violation of C 2v symmetry when replacing an oxygen atom leads to the appearance of a low-intensity maximum in the long-wave part of the absorption spectrum, due to the π 2 X → π 4 transition.

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

Cited by 13 publications

References 19 publications

Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

Electronic Structure and Optical Properties of Boron Difluoride Dibenzoylmethane Derivatives

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Electronic structure, cationic, and excited states of nitrogen-containing spiroborates

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