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  1. Article ; Online: Synthesis of Fluorescent Pyrazoline Sensors as Versatile Tool for Zinc ion Detection: A Mini-Review.

    Alam, Md Zafer / Ahmad, Suhail / Alimuddin / Khan, Salman A

    Journal of fluorescence

    2024  

    Abstract: Zinc ions are one of the 2nd most abundant mineral after iron and it is important for immune system, enzymatic catalysis, DNA synthesis, and maintaining structural integrity in humans. But, monitoring the Zn levels in human body poses more challenges. ... ...

    Abstract Zinc ions are one of the 2nd most abundant mineral after iron and it is important for immune system, enzymatic catalysis, DNA synthesis, and maintaining structural integrity in humans. But, monitoring the Zn levels in human body poses more challenges. This review paper investigates (paper from 2010 to 2023) the synthesis of pyrazoline derivatives by different methods, including conventional methods and green chemistry protocol. These Pyrazoline derivatives highlighted for their potential application as chemo-sensor for Zn
    Language English
    Publishing date 2024-02-21
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-023-03571-y
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  2. Article ; Online: A Review on Schiff Base as a Versatile Fluorescent Chemo-sensors Tool for Detection of Cu

    Alam, Md Zafer / Alimuddin / Khan, Salman A

    Journal of fluorescence

    2023  Volume 33, Issue 4, Page(s) 1241–1272

    Abstract: Schiff bases as fluorescent Chemo-sensors fluorogenic cation sensors is scientifically exigent work. Recently Schiff bases derivatives gained more attention because of their structural variability. Donor and acceptor group joint with delocalized [Formula: ...

    Abstract Schiff bases as fluorescent Chemo-sensors fluorogenic cation sensors is scientifically exigent work. Recently Schiff bases derivatives gained more attention because of their structural variability. Donor and acceptor group joint with delocalized [Formula: see text]-orbital display excellent fluorescent properties due to intramolecular charge transfer (ICT). Schiff bases coordinate with the metal ions resulting in a small change of photophysical properties and typical sensing behavior hypochromic/hyperchromic or hypsochromic/bathochromic shift. In this review, we endeavored to converge the beforehand reported Schiff baes-derived sensors and investigated the probes' design, synthesis, ON/OFF & OFF/ON Fe
    Language English
    Publishing date 2023-01-28
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-022-03102-1
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  3. Article ; Online: Correction to: Multi‑step Synthesis, Characterization and Photophysical Investigation of Novel Biologically Active Heterocyclic Chalcone (AECO).

    Zayed, Mohie E M / Alzahrani, Khalid Ahmed / Khan, Salman A

    Journal of fluorescence

    2023  

    Language English
    Publishing date 2023-08-07
    Publishing country Netherlands
    Document type Published Erratum
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-023-03273-5
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  4. Article ; Online: Synthesis, Physicochemical and Third Order Nonlinear Optical Properties of Bis-Chalcone (BBDP) as Donor-pi Acceptor Chromophore in Organize Medium.

    Mujeeb, Abdul / Alam, Md Zafer / Sultan / Aleem Basha, H / Khan, Salman A / Afzal, S M

    Journal of fluorescence

    2024  

    Abstract: Bis-Chalcone (BBDP) has been prepared by condensation of N, N-dimethyl benzaldehyde and 1,1'-([1,1'-biphenyl]-4,4'-diyl) di (ethan-1-one), and structure of BBDP was characterized by Mass Spectra, ...

    Abstract Bis-Chalcone (BBDP) has been prepared by condensation of N, N-dimethyl benzaldehyde and 1,1'-([1,1'-biphenyl]-4,4'-diyl) di (ethan-1-one), and structure of BBDP was characterized by Mass Spectra,
    Language English
    Publishing date 2024-02-12
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-024-03593-0
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  5. Article ; Online: Site-Averaged

    Shayesteh Zadeh, Armin / Khan, Salman A / Vandervelden, Craig / Peters, Baron

    Journal of chemical theory and computation

    2023  Volume 19, Issue 10, Page(s) 2873–2886

    Abstract: Single-atom centers on amorphous supports include catalysts for polymerization, partial oxidation, metathesis, hydrogenolysis, and more. The disordered environment makes each site different, and the kinetics exponentially magnifies these differences to ... ...

    Abstract Single-atom centers on amorphous supports include catalysts for polymerization, partial oxidation, metathesis, hydrogenolysis, and more. The disordered environment makes each site different, and the kinetics exponentially magnifies these differences to make
    Language English
    Publishing date 2023-04-24
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.3c00160
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  6. Article ; Online: Green Synthesis, Spectrofluorometric Characterization and Antibacterial Activity of Heterocyclic Compound from Chalcone on the Basis of in Vitro and Quantum Chemistry Calculation.

    Khan, Salman A

    Journal of fluorescence

    2017  Volume 27, Issue 3, Page(s) 929–937

    Abstract: 2-amino-4-(4-bromophenyl)-8-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (ABDC) was synthesized by the reaction of (2E)-2-(4 bromobenzylidene) - 6 -methoxy-3,4-dihydronaphthalen-1(2H)-one (Chalcone) with malononitrile and ammonium acetate under ... ...

    Abstract 2-amino-4-(4-bromophenyl)-8-methoxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (ABDC) was synthesized by the reaction of (2E)-2-(4 bromobenzylidene) - 6 -methoxy-3,4-dihydronaphthalen-1(2H)-one (Chalcone) with malononitrile and ammonium acetate under microwave irradiation. Chalcone was synthesised by the reaction 4-bromobenzaldehyd, 6-methoxy-1,2,3,4-tetrahydro-naphthalin-1-one under the same condition. Structure of ABDC was conformed by
    MeSH term(s) Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Bacteria/drug effects ; Chalcones/chemistry ; Green Chemistry Technology/methods ; Heterocyclic Compounds/chemistry ; Heterocyclic Compounds/pharmacology ; Nitriles/chemistry ; Nitriles/pharmacology ; Quantum Theory ; Quinolines/chemistry ; Quinolines/pharmacology ; Spectrometry, Fluorescence
    Chemical Substances Anti-Bacterial Agents ; Chalcones ; Heterocyclic Compounds ; Nitriles ; Quinolines
    Language English
    Publishing date 2017-02-08
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-017-2028-z
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  7. Article ; Online: Multi-step Synthesis, Characterization and Photophysical Investigation of Novel Biologically Active Heterocyclic Chalcone (AECO).

    Zayed, Mohie E M / Alzahrani, Khalid Ahmed / Khan, Salman A

    Journal of fluorescence

    2021  Volume 31, Issue 6, Page(s) 1823–1831

    Abstract: Novel alkylated heterocyclic chalcone (E)-1-(2-(allyloxy)phenyl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one (AECO) with extended π-bond was prepared by the multi-steps synthesis. The structure of the AECO was established by the spectroscopic technics ... ...

    Abstract Novel alkylated heterocyclic chalcone (E)-1-(2-(allyloxy)phenyl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one (AECO) with extended π-bond was prepared by the multi-steps synthesis. The structure of the AECO was established by the spectroscopic technics and purity of the compound was confirmed by the elemental analysis. Physicochemical parameters of the AECO such as molar absorption coefficient, transition dipole moments, stokes shift, oscillator strength and fluorescence quantum yield were calculated in ten various solvents on the basis of polarity of the solvents to see the effect of the solvent with AECO. Interaction of the AECO chromophore with cationic CTAB and anionic SDS surfactants were determined by using the fluorescence spectroscopy techniques. The intensity of the florescence spectrum increase with increasing the concentrations of surfactants. This suggests that strong interaction occurs between AECO with surfactants and this interaction arise from electrostatic forces. So, AECO chromophore could be used as analysis to define the Critical Micelle Concentration (CMC) of the surfactants. In addition the in-vitro antibacterial active of novel heterocyclic chalcone agents four bacteria's strain were evaluated and result showed AECO is beater antibacterial agent against Gram-Negative Bacteria (E. coli and S. flexneri) as compare to the Gram Negative Bacteria with respected to the standard drug Tetracycline.
    MeSH term(s) Anti-Bacterial Agents/chemical synthesis ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Chalcone/chemical synthesis ; Chalcone/chemistry ; Chalcone/pharmacology ; Escherichia coli/drug effects ; Heterocyclic Compounds/chemical synthesis ; Heterocyclic Compounds/chemistry ; Heterocyclic Compounds/pharmacology ; Microbial Sensitivity Tests ; Photochemical Processes ; Shigella flexneri/drug effects ; Spectrometry, Fluorescence ; Surface-Active Agents/chemistry ; Surface-Active Agents/pharmacology
    Chemical Substances Anti-Bacterial Agents ; Heterocyclic Compounds ; Surface-Active Agents ; Chalcone (5S5A2Q39HX)
    Language English
    Publishing date 2021-09-14
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2016892-5
    ISSN 1573-4994 ; 1053-0509
    ISSN (online) 1573-4994
    ISSN 1053-0509
    DOI 10.1007/s10895-021-02780-7
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  8. Article ; Online: Multi-step synthesis, spectroscopic studies of biological active steroidal thiosemicarbazones and their palladium (II) complex as macromolecules.

    Khan, Salman A / Asiri, Abdullah M

    International journal of biological macromolecules

    2018  Volume 107, Issue Pt A, Page(s) 105–111

    Abstract: Steroidal Pd (II) metal complexes were synthesized by the reaction of steroidal thiosemicarbazones with [Pd (DMSO) ...

    Abstract Steroidal Pd (II) metal complexes were synthesized by the reaction of steroidal thiosemicarbazones with [Pd (DMSO)
    MeSH term(s) Amoxicillin/pharmacology ; Anti-Bacterial Agents/chemical synthesis ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Coordination Complexes/chemistry ; Coordination Complexes/pharmacology ; Gram-Negative Bacteria/drug effects ; Gram-Positive Bacteria/drug effects ; Humans ; Magnetic Resonance Spectroscopy ; Mass Spectrometry ; Molecular Structure ; Palladium/chemistry ; Steroids/chemical synthesis ; Steroids/chemistry ; Steroids/pharmacology ; Thiosemicarbazones/chemical synthesis ; Thiosemicarbazones/chemistry ; Thiosemicarbazones/pharmacology
    Chemical Substances Anti-Bacterial Agents ; Coordination Complexes ; Steroids ; Thiosemicarbazones ; Palladium (5TWQ1V240M) ; Amoxicillin (804826J2HU)
    Language English
    Publishing date 2018-02
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 282732-3
    ISSN 1879-0003 ; 0141-8130
    ISSN (online) 1879-0003
    ISSN 0141-8130
    DOI 10.1016/j.ijbiomac.2017.08.141
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    In stock of ZB MED Cologne/Königswinter

    Zs.B 2374: Show issues Location:
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    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
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  9. Article ; Online: Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst.

    Vandervelden, Craig A / Khan, Salman A / Peters, Baron

    The Journal of chemical physics

    2020  Volume 153, Issue 24, Page(s) 244120

    Abstract: For disordered catalysts such as atomically dispersed "single-atom" metals on amorphous silica, the active sites inherit different properties from their quenched-disordered local environments. The observed kinetics are site-averages, typically dominated ... ...

    Abstract For disordered catalysts such as atomically dispersed "single-atom" metals on amorphous silica, the active sites inherit different properties from their quenched-disordered local environments. The observed kinetics are site-averages, typically dominated by a small fraction of highly active sites. Standard sampling methods require expensive ab initio calculations at an intractable number of sites to converge on the site-averaged kinetics. We present a new method that efficiently estimates the site-averaged turnover frequency (TOF). The new estimator uses the same importance learning algorithm [Vandervelden et al., React. Chem. Eng. 5, 77 (2020)] that we previously used to compute the site-averaged activation energy. We demonstrate the method by computing the site-averaged TOF for a simple disordered lattice model of an amorphous catalyst. The results show that with the importance learning algorithm, the site-averaged TOF and activation energy can now be obtained concurrently with orders of magnitude reduction in required ab initio calculations.
    Language English
    Publishing date 2020-12-01
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0037450
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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  10. Article ; Online: How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics.

    Khan, Salman A / Dickson, Bradley M / Peters, Baron

    The Journal of chemical physics

    2020  Volume 153, Issue 5, Page(s) 54125

    Abstract: In an infrequent metadynamics (iMetaD) simulation, a well-tempered metadynamics bias accumulates in the reactant basin, accelerating escapes to the product state. Like the earlier hyperdynamics strategy, iMetaD enables estimates of the unbiased escape ... ...

    Abstract In an infrequent metadynamics (iMetaD) simulation, a well-tempered metadynamics bias accumulates in the reactant basin, accelerating escapes to the product state. Like the earlier hyperdynamics strategy, iMetaD enables estimates of the unbiased escape rates. However, iMetaD applies the bias to visited locations in a collective variable (CV) space, not to the more specific visited locations in a full configuration space as done in hyperdynamics. This difference makes rate estimates from iMetaD sensitive to the choice of CVs, to parameters that control the bias deposition rate, and to the preparation of the initial state within the reactant basin. This paper uses an extremely simple discrete state model to illustrate complications that can arise in systems that exhibit fluxional transitions between sub-basins of the reactant state. Specifically, we show how the reactant-to-product escape time and relaxation times within the reactant basin(s) impose bounds on the admissible parameter choices for an iMetaD calculation. Predictions from the discrete state model are validated by iMetaD simulations on a corresponding two-dimensional potential energy surface.
    Language English
    Publishing date 2020-04-18
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0006980
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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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