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  1. Article ; Online: Construction of Highly Functionalized 2-Styrylfurans by N-Heterocyclic Carbene/Brønsted Acid Catalysis.

    Barańska, Izabela / Ośmiałowski, Borys / Rafińska, Katarzyna / Rafiński, Zbigniew

    Organic letters

    2024  Volume 26, Issue 17, Page(s) 3514–3518

    Abstract: This research presents an original method for synthesizing styrylfurans using N-heterocyclic carbenes (NHCs) and Brønsted acid catalysis. By exploiting 2,4-dioxoesters as conjugated 1,3-dicarbonyls, we have developed a technique allowing the efficient ... ...

    Abstract This research presents an original method for synthesizing styrylfurans using N-heterocyclic carbenes (NHCs) and Brønsted acid catalysis. By exploiting 2,4-dioxoesters as conjugated 1,3-dicarbonyls, we have developed a technique allowing the efficient formation of highly functionalized styrylfurans with interesting photochemical properties, through a NHC-catalyzed cross-benzoin reaction followed by a Brønsted acid-driven Paal-Knorr-like condensation. This approach permits the integration of various substituents on the furan ring, with preliminary biological studies indicating potential as fluorescent dyes.
    Language English
    Publishing date 2024-04-23
    Publishing country United States
    Document type Journal Article
    ISSN 1523-7052
    ISSN (online) 1523-7052
    DOI 10.1021/acs.orglett.4c00836
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  2. Article ; Online: Benchmarking Density Functional Approximations for Excited-State Properties of Fluorescent Dyes.

    Grabarz, Anna M / Ośmiałowski, Borys

    Molecules (Basel, Switzerland)

    2021  Volume 26, Issue 24

    Abstract: This study presents an extensive analysis of the predictive power of time-dependent density functional theory in determining the excited-state properties of two groups of important fluorescent dyes, difluoroboranes and hydroxyphenylimidazo[1,2-a]pyridine ...

    Abstract This study presents an extensive analysis of the predictive power of time-dependent density functional theory in determining the excited-state properties of two groups of important fluorescent dyes, difluoroboranes and hydroxyphenylimidazo[1,2-a]pyridine derivatives. To ensure statistically meaningful results, the data set is comprised of 85 molecules manifesting diverse photophysical properties. The vertical excitation energies and dipole moments (in the electronic ground and excited states) of the aforementioned dyes were determined using the RI-CC2 method (reference) and with 18 density functional approximations (DFA). The set encompasses DFAs with varying amounts of exact exchange energy (EEX): from 0% (e.g., SVWN, BLYP), through a medium (e.g., TPSSh, B3LYP), up to a major contribution of EEX (e.g., BMK, MN15). It also includes range-separated hybrids (CAM-B3LYP, LC-BLYP). Similar error profiles of vertical energy were obtained for both dye groups, although the errors related to hydroxyphenylimidazopiridines are significantly larger. Overall, functionals including 40-55% of EEX (SOGGA11-X, BMK, M06-2X) ensure satisfactory agreement with the reference vertical excitation energies obtained using the RI-CC2 method; however, MN15 significantly outperforms them, providing a mean absolute error of merely 0.04 eV together with a very high correlation coefficient (R2 = 0.98). Within the investigated set of functionals, there is no single functional that would equally accurately determine ground- and excited-state dipole moments of difluoroboranes and hydroxyphenylimidazopiridine derivatives. Depending on the chosen set of dyes, the most accurate μGS predictions were delivered by MN15 incorporating a major EEX contribution (difluoroboranes) and by PBE0 containing a minor EEX fraction (hydroxyphenylimidazopiridines). Reverse trends are observed for μES, i.e., for difluoroboranes the best results were obtained with functionals including a minor fraction of EEX, specifically PBE0, while in the case of hydroxyphenylimidazopiridines, much more accurate predictions were provided by functionals incorporating a major EEX contribution (BMK, MN15).
    Language English
    Publishing date 2021-12-08
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules26247434
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  3. Article ; Online: One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects.

    Petrusevich, Elizaveta F / Reis, Heribert / Ośmiałowski, Borys / Jacquemin, Denis / Luis, Josep M / Zaleśny, Robert

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 17, Page(s) 13239–13250

    Abstract: We synthesized a series of four ... ...

    Abstract We synthesized a series of four parent
    Language English
    Publishing date 2024-05-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d4cp01089b
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  4. Article ; Online: Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide.

    Ośmiałowski, Borys

    Journal of molecular modeling

    2014  Volume 20, Issue 8, Page(s) 2356

    Abstract: Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived ... ...

    Abstract Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived properties of hydrogen bond critical point and energy of hydrogen bonds were made and discussed. The opposite effect of the substituent on hydrogen bond donor and acceptor in acid series was found and analyzed. The isodesmic reactions were used to further study the interaction preferences.
    Language English
    Publishing date 2014-07-15
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-014-2356-8
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Supramolecular Approach to Tuning the Photophysical Properties of Quadrupolar Squaraines.

    Kaczmarek-Kȩdziera, Anna / Ośmiałowski, Borys / Żuchowski, Piotr S / Kȩdziera, Dariusz

    Frontiers in chemistry

    2022  Volume 9, Page(s) 800541

    Abstract: In the present study, the influence of the hydrogen bonding for the one- and two-photon absorption of the prototypical squaraine dye is investigated with quantum chemistry tools. The central squaraine unit is bound by strong hydrogen bonds with 4- ... ...

    Abstract In the present study, the influence of the hydrogen bonding for the one- and two-photon absorption of the prototypical squaraine dye is investigated with quantum chemistry tools. The central squaraine unit is bound by strong hydrogen bonds with 4-substituted N,N'-diphenylurea and, alternatively, N,N'-diphenylthiourea molecules, which affects to a high extend the properties of the squaraine electron accepting moiety, thus shifting its maximum absorption wavelength and enhancing the TPA cross section. The replacement of oxygen by sulfur atoms in the squaraine central ring, known to affect its photophysical behavior, is considered here as the way of modifying the strength and nature of the intermolecular contacts. Additionally, the influence of the oxygen-by-sulfur replacement is also considered in the N,N'-diphenylurea moiety, as the factor affecting the acidity of the N-H protons. The introduction of the sequence of the substituents of varying electron-donating or electron-withdrawing characters in the position 4 of N,N'-diphenyl(thio)urea subsystems allows to finely tune the hydrogen bonding with the central squaraine unit by further modification of the N-H bond characteristics. All of these structural modifications lead to the controlled adjustment of the electron density distribution, and thus, the properties affected such as transition moments and absorption intensity.
    Language English
    Publishing date 2022-01-05
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2021.800541
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  6. Article ; Online: Tautomeric equilibrium, proton affinity and mass spectrometry fragmentation of flexible hydrogen-bonded precursors and rigid [Formula: see text] fluorescent dyes.

    Kaczorowska, Małgorzata A / Kaczmarek-Kędziera, Anna / Ośmiałowski, Borys

    Scientific reports

    2021  Volume 11, Issue 1, Page(s) 15995

    Abstract: The stability of two groups of conformationally locked molecules, similar in topology, but differing only by the type of the bridge rigidifying their structure, is studied. The series of the less-rigid 2-phenacylheterocyclic compounds and their stiff ... ...

    Abstract The stability of two groups of conformationally locked molecules, similar in topology, but differing only by the type of the bridge rigidifying their structure, is studied. The series of the less-rigid 2-phenacylheterocyclic compounds and their stiff difluoroboranyl derivatives are investigated for the determination of the effect of [Formula: see text]/S/O replacement in a five-membered heterocyclic ring and the presence of a strong electron-donating group on the tautomeric equilibrium, protonation affinity, and fragmentation pattern observed in the structural elucidation by means of mass spectrometry technique. The results of the [Formula: see text]B97X-D/6-311++G(d,p) calculations, the topological analysis of electron density as well as the experimental MS measurements show the importance of the number of heteroatoms, their properties, and location in the molecule for the rational design of the systems of desired stable tautomers or the favorable protonation sites. The obtained data allow for the understanding of the fundamentals of the novel highly fluorescent difluoroborates fragmentation behavior, vital for their structural elucidation with the application of high-resolution tandem mass spectrometry methods.
    Language English
    Publishing date 2021-08-06
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-021-94978-9
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  7. Article ; Online: Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes.

    Iglesias-Reguant, Alex / Reis, Heribert / Medved', Miroslav / Ośmiałowski, Borys / Zaleśny, Robert / Luis, Josep M

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 30, Page(s) 20173–20177

    Abstract: A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine⋯ ... ...

    Abstract A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine⋯perfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energy.
    Language English
    Publishing date 2023-08-02
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp02412a
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  8. Article ; Online: Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening.

    Petrusevich, Elizaveta F / Bousquet, Manon H E / Ośmiałowski, Borys / Jacquemin, Denis / Luis, Josep M / Zaleśny, Robert

    Journal of chemical theory and computation

    2023  Volume 19, Issue 8, Page(s) 2304–2315

    Abstract: The results of electronic and vibrational structure simulations are an invaluable support for interpreting experimental absorption/emission spectra, which stimulates the development of reliable and cost-effective computational protocols. In this work, we ...

    Abstract The results of electronic and vibrational structure simulations are an invaluable support for interpreting experimental absorption/emission spectra, which stimulates the development of reliable and cost-effective computational protocols. In this work, we contribute to these efforts and propose an efficient first-principle protocol for simulating vibrationally-resolved absorption spectra, including nonempirical estimations of the inhomogeneous broadening. To this end, we analyze three key aspects:
    Language English
    Publishing date 2023-04-05
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.2c01285
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  9. Article ; Online: BF

    Hajda, Agata / Grelich-Mucha, Manuela / Rybczyński, Patryk / Ośmiałowski, Borys / Zaleśny, Robert / Olesiak-Bańska, Joanna

    ACS applied bio materials

    2023  Volume 6, Issue 12, Page(s) 5676–5684

    Abstract: Investigation of amyloids with the aid of fluorescence microscopy provides crucial insights into the development of numerous diseases associated with the formation of aggregates. Here, we present a series of ... ...

    Abstract Investigation of amyloids with the aid of fluorescence microscopy provides crucial insights into the development of numerous diseases associated with the formation of aggregates. Here, we present a series of BF
    MeSH term(s) Animals ; Cattle ; Fluorescent Dyes/chemistry ; Benzothiazoles ; Amyloid ; Microscopy, Fluorescence/methods
    Chemical Substances benzothiazole (G5BW2593EP) ; Fluorescent Dyes ; Benzothiazoles ; Amyloid
    Language English
    Publishing date 2023-12-07
    Publishing country United States
    Document type Journal Article
    ISSN 2576-6422
    ISSN (online) 2576-6422
    DOI 10.1021/acsabm.3c00815
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  10. Article ; Online: Tautomeric Equilibrium in 1-Benzamidoisoquinoline Derivatives.

    Rybczyński, Patryk / Kaczmarek-Kędziera, Anna / Iglesias-Reguant, Alex / Plażuk, Damian / Ośmiałowski, Borys

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 3

    Abstract: In this study, the tautomeric equilibrium of a sequence of 1-benzamidoisoquinoline derivatives was investigated with the tools of NMR spectroscopy and computational chemistry. The equilibrium between different tautomers in these systems could be ... ...

    Abstract In this study, the tautomeric equilibrium of a sequence of 1-benzamidoisoquinoline derivatives was investigated with the tools of NMR spectroscopy and computational chemistry. The equilibrium between different tautomers in these systems could be controlled via the substitution effect, and the relative content of the amide form varied from 74% for the strong electron-donating NMe2 substituent to 38% for the strong electron-accepting NO2 group in the phenyl ring. In contrast to the previously investigated 2-phenacylquinoline derivatives, the most stable and thus most abundant tautomer in the 1-benzamidoisoquinoline series except the two most electron-accepting substituents was an amide. The intramolecular hydrogen bond present in the enol tautomer competed with the intermolecular hydrogen bonds created with the solvent molecules and thus was not a sufficient factor to favor this tautomer in the mixture. Although routinely computational studies of tautomeric equilibrium are performed within the continuum solvent models, it is proven here that the inclusion of the explicit solvent is mandatory in order to reproduce the experimental tendencies observed for this type of system, facilitating strong intermolecular hydrogen bonds.
    Language English
    Publishing date 2023-01-22
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28031101
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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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