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  1. Article ; Online: Efficient D-π-π-A-Type Dye Sensitizer Based on a Benzothiadiazole Moiety: A Computational Study.

    Mustafa, Fatma M / Abdel-Latif, Mahmoud K / Abdel-Khalek, Ahmed A / Kühn, Oliver

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 13

    Abstract: The design of highly efficient sensitizers is one of the most significant areas in dye-sensitized solar cell (DSSC) research. We studied a series of benzothiadiazole-based D-π-π-A organic dyes, putting emphasis on the influence of the donor moiety on the ...

    Abstract The design of highly efficient sensitizers is one of the most significant areas in dye-sensitized solar cell (DSSC) research. We studied a series of benzothiadiazole-based D-π-π-A organic dyes, putting emphasis on the influence of the donor moiety on the DSSC's efficiency. Using (linear-response time-dependent) density functional theory ((TD)DFT)) with the CAM-B3LYP functional, different donor groups were characterized in terms of electronic absorption spectra and key photovoltaic parameters. As a reference, a dye was considered that had a benzothiadiazole fragment linked via thiophene rings to a diphenylamine donor and a cyanoacrylic-acid acceptor. The different systems were first studied in terms of individual performance parameters, which eventually aggregated into power conversion efficiency. Only the amino-substituted species showed a modest increase, whereas the dimethylamino case showed a decrease.
    MeSH term(s) Models, Molecular ; Solar Energy ; Thiadiazoles ; Coloring Agents
    Chemical Substances benzo-1,2,3-thiadiazole (273-77-8) ; Thiadiazoles ; Coloring Agents
    Language English
    Publishing date 2023-07-03
    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/molecules28135185
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  2. Article ; Online: Designing Efficient Metal-Free Dye-Sensitized Solar Cells: A Detailed Computational Study.

    Mustafa, Fatma M / Abdel Khalek, Ahmed A / Mahboob, Abdulla Azzam / Abdel-Latif, Mahmoud K

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 17

    Abstract: The modulation of molecular characteristics in metal-free organic dyes holds significant importance in dye-sensitized solar cells (DSSCs). The D-π-A molecular design, based on the furan moiety (π) in the conjugated spacer between the arylamine (D) and ... ...

    Abstract The modulation of molecular characteristics in metal-free organic dyes holds significant importance in dye-sensitized solar cells (DSSCs). The D-π-A molecular design, based on the furan moiety (π) in the conjugated spacer between the arylamine (D) and the 2-cyanoacrylic acid (A), was developed and theoretically evaluated for its potential application in DSSCs. Utilizing linear response time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional, different donor and acceptor groups were characterized in terms of the electronic absorption properties of these dyes. All the studied dye sensitizers demonstrate the ability to inject electrons into the semiconductor's conduction band (TiO
    Language English
    Publishing date 2023-08-22
    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/molecules28176177
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  3. Article ; Online: Synthesis and Characterization of Iron-Rich Glauconite Nanorods by a Facile Sonochemical Method for Instantaneous and Eco-friendly Elimination of Malachite Green Dye from Aquatic Environments.

    Allah, Aya Fadl / Abdel-Khalek, Ahmed A / El-Sherbeeny, Ahmed M / Al Zoubi, Wail / Abukhadra, Mostafa R

    ACS omega

    2023  Volume 8, Issue 51, Page(s) 49347–49361

    Abstract: Novel glauconite nanorods (GNRs) were synthesized by the sonication-induced chemical expansion and scrolling process of natural glauconite. The synthetic nanostructure was characterized by different analytical techniques as a superior adsorbent for the ... ...

    Abstract Novel glauconite nanorods (GNRs) were synthesized by the sonication-induced chemical expansion and scrolling process of natural glauconite. The synthetic nanostructure was characterized by different analytical techniques as a superior adsorbent for the malachite green dye (MG). The synthetic GNRs were detected as porous nanorods with an average length of 150 nm to 5 μm, an average diameter of 25 to 200 nm, and a specific surface area of 123.7 m
    Language English
    Publishing date 2023-12-12
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c07870
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Synthesis and characterization of Mg-hydroxyapatite and its cellulose hybridized structure as enhanced bio-carrier of oxaliplatin drug; equilibrium and release kinetics.

    Okasha, Alaa T / Abdel-Khalek, Ahmed A / Rudayni, Hassan Ahmed / Al Zoubi, Wail / Alfassam, Haifa E / Allam, Ahmed A / Abukhadra, Mostafa R

    RSC advances

    2023  Volume 13, Issue 43, Page(s) 30151–30167

    Abstract: An advanced form of magnesium-doped hydroxyapatite (Mg HAP) was synthesized and hybridized with cellulose fibers, producing a safe biocomposite (CF/Mg HAP) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy drug during the ... ...

    Abstract An advanced form of magnesium-doped hydroxyapatite (Mg HAP) was synthesized and hybridized with cellulose fibers, producing a safe biocomposite (CF/Mg HAP) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy drug during the treatment stages of colorectal cancer. The qualifications of CF/Mg HAP as a carrier for OXPN were followed based on loading, release, and cytotoxicity as compared to Mg HAP. The CF/Mg HAP composite exhibits a notably higher OXPN encapsulation capacity (256.2 mg g
    Language English
    Publishing date 2023-10-16
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d3ra04268e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Experimental and Molecular Modeling Studies on the Complexation of Chromium(III) with the Angiotensin-Converting Enzyme Inhibitor Captopril.

    Mahmoud, Shimaa A / Taha, Mohamed / Khaled, Eman S H / Hassan, Walid Hamdy / Abo El-Ela, Fatma I / Abdel-Khalek, Ahmed A / Mohamed, Reham A

    ACS omega

    2022  Volume 7, Issue 18, Page(s) 15909–15918

    Abstract: Captopril (CPT) is an inhibitor of angiotensin I converting enzyme, used as a medication for the treatment of people with high blood pressure, renal insufficiency, and cardiovascular diseases. It inhibits the angiogenesis process, vasoconstriction, and ... ...

    Abstract Captopril (CPT) is an inhibitor of angiotensin I converting enzyme, used as a medication for the treatment of people with high blood pressure, renal insufficiency, and cardiovascular diseases. It inhibits the angiogenesis process, vasoconstriction, and tumor metastasis. Some metal-captopril complexes exhibit antimicrobial activities. In the current work, the formation of the Cr
    Language English
    Publishing date 2022-04-28
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.2c00986
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Inner-sphere oxidation of ternary iminodiacetatochromium(III) complexes involving DL-valine and L-arginine as secondary ligands. Isokinetic relationship for the oxidation of ternary iminodiacetato-chromium(III) complexes by periodate

    Dahman Faris D / Ewais Hassan A / Abdel-Khalek Ahmed A

    Chemistry Central Journal, Vol 3, Iss 1, p

    2009  Volume 3

    Abstract: Abstract Background In this paper, the kinetics of oxidation of [Cr III (HIDA)(Val)(H 2 O) 2 ] + and [Cr III (HIDA)(Arg)(H 2 O) 2 ] + (HIDA = iminodiacetic acid, Val = DL-valine and Arg = L-arginine) were studied. The choice of ternary complexes was ... ...

    Abstract Abstract Background In this paper, the kinetics of oxidation of [Cr III (HIDA)(Val)(H 2 O) 2 ] + and [Cr III (HIDA)(Arg)(H 2 O) 2 ] + (HIDA = iminodiacetic acid, Val = DL-valine and Arg = L-arginine) were studied. The choice of ternary complexes was attributed to two considerations. Firstly, in order to study the effect of the secondary ligands DL-valine and L-arginine on the stability of binary complex [Cr III (HIDA)(IDA)(H 2 O)] towards oxidation. Secondly, transition metal ternary complexes have received particular focus and have been employed in mapping protein surfaces as probes for biological redox centers and in protein capture for both purification and study. Results The results have shown that the reaction is first order with respect to both [IO 4 - ] and the complex concentration, and the rate increases over the pH range 2.62 – 3.68 in both cases. The experimental rate law is consistent with a mechanism in which both the deprotonated forms of the complexes [Cr III (IDA)(Val)(H 2 O) 2 ] and [Cr III (IDA)(Arg)(H 2 O) 2 ] are significantly more reactive than the conjugate acids. The value of the intramolecular electron transfer rate constant for the oxidation of [Cr III (HIDA)(Arg)(H 2 O) 2 ] + , k 3 (1.82 × 10 -3 s -1 ), is greater than the value of k 1 (1.22 × 10 -3 s -1 ) for the oxidation of [Cr III (HIDA)(Val)(H 2 O) 2 ] + at 45.0°C and I = 0.20 mol dm -3 . It is proposed that electron transfer proceeds through an inner-sphere mechanism via coordination of IO 4 - to chromium(III). Conclusion The oxidation of [Cr III (HIDA)(Val)(H 2 O) 2 ] + and [Cr III (HIDA)(Arg)(H 2 O) 2 ] + by periodate may proceed through an inner-sphere mechanism via two electron transfer giving chromium(VI). The value of the intramolecular electron transfer rate constant for the oxidation of [Cr III (HIDA)(Arg)(H 2 O) 2 ] + , k 3 , is greater than the value of k 1 for the oxidation of [Cr III (HIDA)(Val)(H 2 O) 2 ] + . A common mechanism for the oxidation of ternary iminodiacetatochromium(III) complexes by periodate is ...
    Keywords Chemistry ; QD1-999
    Subject code 333 ; 290
    Language English
    Publishing date 2009-02-01T00:00:00Z
    Publisher BMC
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Inner-sphere oxidation of ternary iminodiacetatochromium(III) complexes involving DL-valine and L-arginine as secondary ligands. Isokinetic relationship for the oxidation of ternary iminodiacetato-chromium(III) complexes by periodate.

    Ewais, Hassan A / Dahman, Faris D / Abdel-Khalek, Ahmed A

    Chemistry Central journal

    2009  Volume 3, Page(s) 3

    Abstract: Background: In this paper, the kinetics of oxidation of [CrIII(HIDA)(Val)(H2O)2]+ and [CrIII(HIDA)(Arg)(H2O)2]+ (HIDA = iminodiacetic acid, Val = DL-valine and Arg = L-arginine) were studied. The choice of ternary complexes was attributed to two ... ...

    Abstract Background: In this paper, the kinetics of oxidation of [CrIII(HIDA)(Val)(H2O)2]+ and [CrIII(HIDA)(Arg)(H2O)2]+ (HIDA = iminodiacetic acid, Val = DL-valine and Arg = L-arginine) were studied. The choice of ternary complexes was attributed to two considerations. Firstly, in order to study the effect of the secondary ligands DL-valine and L-arginine on the stability of binary complex [CrIII(HIDA)(IDA)(H2O)] towards oxidation. Secondly, transition metal ternary complexes have received particular focus and have been employed in mapping protein surfaces as probes for biological redox centers and in protein capture for both purification and study.
    Results: The results have shown that the reaction is first order with respect to both [IO4(-)] and the complex concentration, and the rate increases over the pH range 2.62 - 3.68 in both cases. The experimental rate law is consistent with a mechanism in which both the deprotonated forms of the complexes [CrIII(IDA)(Val)(H2O)2] and [CrIII(IDA)(Arg)(H2O)2] are significantly more reactive than the conjugate acids. The value of the intramolecular electron transfer rate constant for the oxidation of [CrIII(HIDA)(Arg)(H2O)2]+, k3 (1.82 x 10(-3) s(-1)), is greater than the value of k1 (1.22 x 10(-3) s(-1)) for the oxidation of [CrIII(HIDA)(Val)(H2O)2]+ at 45.0 degrees C and I = 0.20 mol dm(-3). It is proposed that electron transfer proceeds through an inner-sphere mechanism via coordination of IO4(-) to chromium(III).
    Conclusion: The oxidation of [CrIII(HIDA)(Val)(H2O)2]+ and [CrIII(HIDA)(Arg)(H2O)2]+ by periodate may proceed through an inner-sphere mechanism via two electron transfer giving chromium(VI). The value of the intramolecular electron transfer rate constant for the oxidation of [CrIII(HIDA)(Arg)(H2O)2]+, k3, is greater than the value of k1 for the oxidation of [CrIII(HIDA)(Val)(H2O)2]+. A common mechanism for the oxidation of ternary iminodiacetatochromium(III) complexes by periodate is proposed, and this is supported by an excellent isokinetic relationship between DeltaH* and DeltaS* values for these reactions.
    Language English
    Publishing date 2009-02-04
    Publishing country England
    Document type Journal Article
    ZDB-ID 2272440-0
    ISSN 1752-153X ; 1752-153X
    ISSN (online) 1752-153X
    ISSN 1752-153X
    DOI 10.1186/1752-153X-3-3
    Database MEDical Literature Analysis and Retrieval System OnLINE

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