Photoelectron spectra and electronic structure of boron diacetate formazanates

Tikhonov, Sergey A.; Sidorin, Andrey E.; Samoilov, Ilya S.; Borisenko, A. V.; Vovna, V. I.

doi:10.1016/j.saa.2020.118441

Cited by 4 publications

(6 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Section: Resultsmentioning

confidence: 99%

“…The BHHLYP functional was therefore used in the present study for modeling of the electronic structure and the interpretation of the XPS spectra of the valence region of the BODIPY compounds I-V. In addition, the article 65 shows that when calculating the values of the energy gap, the oB97X functional 69 yields the results comparable to those obtained using the OVGF method. Therefore, the oB97X functional was also used in the present study.…”

Section: Theoretical Approachmentioning

confidence: 92%

“…21,48,49 A useful insight into the theoretical background allowing for a better understanding of these observations can be found in ref. 56-64. In particular, in our work on boron formazanates 65 we have analyzed the accuracy of 18 exchange-correlation functionals with respect to the ionization energies, which has allowed the qualitative results on the distribution of the electron density of molecular systems to be obtained. 66,67 It turned out that the use of the BHHLYP functional 68 with the HF exchange amounting to 50% enabled the sequence of the cationic states predicted by the OVGF method to be correctly reproduced.…”

Section: Theoretical Approachmentioning

confidence: 99%

“…To assess the accuracy of modeling cationic states using the DFT analogue of the Koopmans theorem with the data of the OVGF method, the results of calculations using the functionals BHHLYP, CAM-B3LYP, and oB97X were correlated, which provide reliable data on the distribution of the electron density of molecular systems. 65 In a number of complexes I-V, the accuracy of I 1 and E ea calculations was evaluated using the DFT analogue of the Koopmans theorem. The theoretical results for I 1 and E ea were compared with the OVGF method (Table 2).…”

Section: Dft Calculation Analysismentioning

confidence: 99%

See 3 more Smart Citations

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Tikhonov

Sidorin

Ksenofontov

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Theoretical Approachmentioning

confidence: 92%

Section: Theoretical Approachmentioning

confidence: 99%

Section: Dft Calculation Analysismentioning

confidence: 99%

See 2 more Smart Citations

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Tikhonov

Sidorin

Ksenofontov

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The energy gap between HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) values that represent the charge transfer in the chemical reaction [38] , can be related to the chemical activity of the molecules and pharmacological activity of the therapeutic compounds [39] and subsequently the tendency to bind to a particular receptor. The energies gap of Nicotinamide riboside and Nicotinamide riboside mono phosphate has been calculated using Density functional theory (DFT) analysis [40] as well as the stabilization energies for NR and NMN. To find reliable results, full geometry optimizations to obtain energy levels of occupied (HOMOs) and unoccupied (LUMOs) orbitals of the most stable conformation of NR and NMN ligands were performed without any symmetry constraints by means of 3–21G basis set, employing the Gaussian package [41] .…”

Section: Methodsmentioning

confidence: 99%

Molecular docking and dynamics studies of Nicotinamide Riboside as a potential multi-target nutraceutical against SARS-CoV-2 entry, replication, and transcription: A new insight

Esam

Akhavan

Lotfi

et al. 2022

Journal of Molecular Structure

View full text Add to dashboard Cite

The highly contagious Coronavirus Disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), which is a newborn infectious member of the dangerous beta-coronaviruses (β-CoVs) following SARS and MERS‐CoVs, can be regarded as the most significant issue afflicting the whole world shortly after December 2019. Considering CoVs as RNA viruses with a single-stranded RNA genome (+ssRNA), the critical viral enzyme RNA dependent RNA polymerase (RdRp) is a promising therapeutic target for the potentially fatal infection COVID-19. Nicotinamide riboside (NR), which is a naturally occurring analogue of Niacin (vitamin B3), is expected to have therapeutic effects on COVID-19 due to its super close structural similarity to the proven RdRp inhibitors. Thus, at the first phase of the current molecular docking and dynamics simulation studies, we targeted SARS-CoV-2 RdRp. On the next phase, SARS-CoV RdRp, human Angiotensin-converting enzyme 2, Inosine-5’-monophosphate dehydrogenase, and the SARS-CoV-2 Structural Glycoproteins Spike, Nonstructural viral protein 3-Chymotrypsin-like protease, and Papain-like protease were targeted using the docking simulation to find other possible antiviral effects of NR serendipitously. In the current study, the resulted scores from molecular docking and dynamics simulations as the primary determinative factor as well as the observed reliable binding modes have demonstrated that Nicotinamide Riboside and its active metabolite NMN can target human ACE2 and IMPDH, along with the viral S pro , M pro , PL pro , and on top of all, RdRp as a potential competitive inhibitor.

show abstract

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

Sidorin

Tikhonov²,

Samoilov³

et al. 2023

J Mol Model

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Photoelectron spectra and electronic structure of boron diacetate formazanates

Cited by 4 publications

References 74 publications

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

XPS and quantum chemical analysis of 4Me-BODIPY derivatives

Molecular docking and dynamics studies of Nicotinamide Riboside as a potential multi-target nutraceutical against SARS-CoV-2 entry, replication, and transcription: A new insight

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

Contact Info

Product

Resources

About