A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines

Гусева, Г. Б.; Антина, Е. В.; Ksenofontov, Alexander A.; Nuraneeva, E. N.

doi:10.1134/s0022476616010042

Cited by 17 publications

(3 citation statements)

References 15 publications

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“…S1 and S2, ESI †)) was carried out using the DFT/CAM-B3LYP method and the Def2-SVP basis set. 52 Previously it was demonstrated 53 that the DFT/CAM-B3LYP/Def2-SVP geometry optimization results for boron chelates agree well with the experimental data. The symmetry constraints introduced here facilitate the calculations of the ionized and excited states and also allow for easier interpretation of the results obtained.…”

Section: Theoretical Approachmentioning

confidence: 62%

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Tikhonov

Sidorin

Ksenofontov

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Theoretical Approachmentioning

confidence: 62%

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Tikhonov

Sidorin

Ksenofontov

et al. 2023

Phys. Chem. Chem. Phys.

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“…The nature of the medium had a significant effect on the efficiency of the photodegradation processes. The results of the analysis of the boundary molecular orbitals (LUMO and HOMO) energy levels [ 23 , 24 ] allowed to conclude that the methine meso -spacer and nitrogen atoms of the pyrrole rings are most photoactive in dipyrromethene dyes. An effective localization of electron density on these groups and atoms is observed in an excited state, which is conducive to the flow on them of redox reactions.…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic and In Vitro Investigations of Boron(III) Complex with Meso-4-Methoxycarbonylpropylsubstituted Dipyrromethene for Fluorescence Bioimaging Applications

et al. 2020

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This study focuses on the behavior of a new fluorescent marker for labeling individual biomolecules and staining cell organelles developed on a meso-substituted BODIPY platform. Boron(III) complex with meso-4-methoxycarbonylpropylsubstituted 3,3’,5,5’-tetramethyl-2,2′-dipyrromethene has been synthesized and identified via visible, UV-, NMR- and MS-spectra X-ray. The behavior of fluorophore in solutions has been studied with various experimental techniques. It has been found that luminophore exhibits a high quantum yield (almost ~100–75%) in the blue-green region (513–520 nm) and has high photostability. In addition, biological analysis indicates that the fluorophore exhibits a tendency to effectively penetrate into cell membranes. On the other hand, the proposed BODIPY can be used to study the significant differences among a large number of pathogens of mycotic infections, as well as to visualize structural changes in the plasma membrane, which is necessary for the clearance of mammalian cells undergoing apoptotic cell death.

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“…Previously [41][42][43][44][45][46], it was shown that the geometry of boron chelated complexes in the S 0 state could be successfully optimized in the approximation of DFT with a set of atomic functions Def2-SVP and the B3LYP function [47]. Therefore, the geometry of compounds I-VI was optimized by the DFT/B3LYP/Def2-SVP method.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

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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A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines

Cited by 17 publications

References 15 publications

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Spectroscopic and In Vitro Investigations of Boron(III) Complex with Meso-4-Methoxycarbonylpropylsubstituted Dipyrromethene for Fluorescence Bioimaging Applications

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

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