Synthesis, Characterization, Computation of Global Reactivity Descriptors and Antiproliferative Activity of N-(4-nitrophenyl)Acrylamide

Tanış, Emine; Çankaya, Nevin; Yalçın, Serap

doi:10.1134/s1990793119010147

Cited by 14 publications

(11 citation statements)

References 36 publications

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“…Likewise, the low value of LUMO indicates its greater interest in accepting electrons. 27,28 Therefore, the Ni(II) complex has the highest potential for electron donation in DCM and chloroform. The electrical band gap having values greater than the optical band gap is an expected result in charge transfer materials.…”

Section: The Optical Parameters Of the Ligand And Its Complexes In Different Solventsmentioning

confidence: 99%

“…This sufficient magnitude is interpreted by comparing with the values of the urea molecule. 34 In this study, the β tot and Δα values were calculated for the ligand and its metal complexes. The values for urea are β tot = 194.7 × 10 −33 esu and Δα = 3.8312 × 10 −24 esu.…”

Section: Nlo Analysismentioning

confidence: 99%

“…33,35 Here, we took into account the internal energy using the adiabatic potential energy surface method. [33][34][35][36] The reorganization energy for holes (λ h ) and electrons (λ e ) of the studied compounds was calculated from the single-point energies of the optimized (DFT/B3LYP/6-311++G(d,p)+LanL2DZ) anionic, cationic, and neutral geometries 39…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

“…HOMO's high energy value indicates that it is prone to donating electrons. Likewise, the low value of LUMO indicates its greater interest in accepting electrons 27,28. Therefore, the Ni(II) complex has the highest potential for electron donation in DCM and chloroform.…”

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confidence: 99%

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Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Buldurun

Tanış

Turan

et al. 2021

Journal of Chemical Research

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In this article, the electronic, optical, and charge transfer properties of a Schiff base ligand prepared using 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c]pyridine-3-carboxylate (C19H19BrN2O4S) and its Fe(II) (C19H30BrN2O10SClFe), Ni(II) (C19H28BrN2O9SClNi), and Zn(II) (C19H28BrN2O9SClZn) complexes are described based on different solvents environments and supported by theoretical calculations. Theoretical calculations are carried out using density functional theory (DFT/UB3LYP/LANL2DZ). The optical densities, optical band gaps, and refractive indices of the ligand and its Fe(II), Ni(II), and Zn(II) complexes in different solvent environments are obtained. The reorganization energies are calculated to determine the charge transfer rate of the studied compounds using both experimental and theoretical data. These experimental and theoretical results show that the ligand and its metal complexes can be used for optoelectronic applications and charge transfer materials in organic light-emitting diode applications.

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Section: The Optical Parameters Of the Ligand And Its Complexes In Different Solventsmentioning

confidence: 99%

Section: Nlo Analysismentioning

confidence: 99%

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

mentioning

confidence: 99%

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Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Buldurun

Tanış

Turan

et al. 2021

Journal of Chemical Research

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“…When the exothermic reaction was finished, the solution was filtered, excess solvent was removed and precipitated in ice water. Then, monomer was synthesized by crystallization in chloroform with 65% yield (Çankaya & Temüz, 2012;Tanış et al, 2019). Two suitable monomers that D-limonene (1 mole) and NPA (1 mole) with the radical initiator AIBN in N,N-dimethylformamide were added the into polymerization flask.…”

Section: Synthesis Of Lim-co-npamentioning

confidence: 99%

Synthesis, Spectroscopic and Thermal Characterization of a New Sustainable Polymer

Çankaya

Turan

2021

Gazi University Journal of Science Part A: Engineering and Innovation

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D-limonene Sustainable Polymer Copolymer Synthesis and Characterization Thermal StabilityCopolymerization is a very important method in the synthesis of products having the physical and chemical properties sought in industrial sense. In this paper, the copolymerization of N-(4-nitrophenyl) acrylamide monomer with D-limonene was carried out and LIM-co-NPA copolymer was synthesized by free radical chain polymerization reaction. The structure of sustainable copolymer of limonene was chemically characterized by FT-IR, 1 H-NMR spectroscopic techniques. In addition, thermal stability of copolymer investigated by TGA/DTG/DTA simultaneous thermal analysis methods. The spectroscopic results are compatible with the amide or limonene polymers synthesized in the literature. From the important thermal results of the sustainable copolymer, it has been found that the initial decomposition temperature is 226°C, and the maximum decomposition temperatures is 329°C, glass transition temperature at 261°C and crystallization temperature at 340°C. It can be said that this promising sustainable copolymer is suitable for other mechanical, physical and biological study and research fields.

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QTAIM based descriptors for the classification of acrylates

Rincón,

Escorcia,

Doerr

et al. 2023

Theor Chem Acc

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Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive.

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Synthesis, Characterization, Computation of Global Reactivity Descriptors and Antiproliferative Activity of N-(4-nitrophenyl)Acrylamide

Cited by 14 publications

References 36 publications

Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Synthesis, Spectroscopic and Thermal Characterization of a New Sustainable Polymer

QTAIM based descriptors for the classification of acrylates

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