scholarly journals Spectroscopic, Theoretical and Antioxidant Study of 3d-Transition Metals (Co(II), Ni(II), Cu(II), Zn(II)) Complexes with Cichoric Acid

Materials ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3102 ◽  
Author(s):  
Grzegorz Świderski ◽  
Agata Jabłońska-Trypuć ◽  
Monika Kalinowska ◽  
Renata Świsłocka ◽  
Danuta Karpowicz ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Wide Spectrum ◽  
Natural Antioxidants ◽  
Electronic System ◽  
Biological Properties ◽  
Cichoric Acid ◽  
Antioxidant Power

Cichoric acid (CA) is a derivative of both caffeic acid and tartaric acid. It was isolated for the first time from Cichorium intybus L. (chicory) but it also occurs in significant amounts in Echinacea, particularly E. purpurea, dandelion leaves, basil, lemon balm and in aquatic plants, including algae and sea grasses. It has a wide spectrum of biological properties, including antioxidant, antiviral, anti-inflammatory and other. The work yielded cichoric acid complexes with selected transition metals, i.e., copper(II), nickel(II), zinc(II) and cobalt(II). In this work the dependency between the molecular structure and biological activity was discussed. The molecular structure was studied by means of infrared spectroscopy (Fourier transform infrared (FT-IR) Raman (FT-Raman)), electronic absorption spectroscopy (ultraviolet–visible (UV/VIS)) and theoretical calculations (density functional theory (DFT), Hartree–Fock (HF)). Understanding the mechanism of the effect of metals on the electronic system of ligands with biological importance will facilitate in the future the search for new, effective and natural antioxidants. The composition of the studied complexes in aqueous solutions was determined at a constant pH by the Job’s method. Antioxidative properties of the tested compounds were determined using the ferric-reducing antioxidant power (FRAP), DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate free radical method), cupric-reducing antioxidant capacity (CUPRAC) and Superoxide Dismutase Activity Assay (SOD).

A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone

2017 ◽  
Vol 70 (7) ◽  
pp. 837
Author(s):  
Xiumei Song ◽  
Fuling Xue ◽  
Zongcai Feng ◽  
Yun Wang ◽  
Zhaoyang Wang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Reaction Pathway ◽  
Theoretical Calculations ◽  
Calculation Model ◽  
Basis Set ◽  
Functional Theory ◽  
Evaporation Technique ◽  
Molecular Structure Analysis ◽  
Semi Empirical

The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by slow evaporation technique. The molecular structure analysis was performed by single crystal X-ray analysis and theoretical calculations using a semi-empirical quantum chemical method and DFT/B3LYP methods with a LANL2DZ as basis set.

scholarly journals Crystal structure ofN,N′-didecylpyromellitic diimide

2017 ◽  
Vol 73 (6) ◽  
pp. 838-841 ◽  
Author(s):  
Hansu Im ◽  
Myong Yong Choi ◽  
Cheol Joo Moon ◽  
Tae Ho Kim
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Compound C ◽  
Herringbone Structure

The title compound, C30H44N2O4[systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C—H...O hydrogen bonds and C—O...π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).

scholarly journals Estudo Teórico in silico da Interação entre Geraniol e o Sítio Ativo da Opsina Bovina

2020 ◽  
Author(s):  
Vanessa Regina Miranda ◽  
Nelson Henrique Morgon
Keyword(s):  
Molecular Structure ◽  
Active Site ◽  
Density Functional ◽  
Bos Taurus ◽  
Adult Stage ◽  
Antioxidant Activities ◽  
Theoretical Calculations ◽  
Interaction Process ◽  
Functional Theory ◽  
Maximum Value

The bovine opsin protein, 6PGS, is present in the eye of the Bos taurus species, and has activity throughout the period of development of the retina, remaining until its adult stage. The interaction of the geraniol ligand, which has anti-inflammatory, antimicrobial and antioxidant activities, with the active site of the protein was studied through theoretical calculations using Density Functional Theory. The molecular structure results show that in the interaction process of geraniol with the active site of 6PGS there is a distortion in the geometry of the ligand. Through the UV-Vis spectra, a shift of the wavelength maximum value in relation to the free geraniol is observed, of the order of 50 nm.

scholarly journals Structure of (E)-N-((5-Nitrothiophen-2-YL)Methylene)-3-(Trifluoromethyl)Aniline

2014 ◽  
Vol 70 (a1) ◽  
pp. C997-C997
Author(s):  
Özlem Deveci ◽  
Sümeyye Gümüş ◽  
Erbil Agˇar
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Molecular Geometry ◽  
Basis Set ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray

The Schiff base compound, C12H7N2O2F3S, has been synthesized and characterized by IR, UV-Vis, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction (XRD) and elemental analysis. The compound, an Ortep-3 [1] view of which is shown in Fig. 1, crystallizes in the monoclinic space group P-1 with a= 7.5700(11) Å, b= 12.8280(16) Å, c= 13.0170(16) Å, α= 89.295(10)o, β= 88.691(11)o, γ= 82.246(11)o and Z=4 in the unit cell. The molecular structure is stabilized by C-H...O and C-H...F intramolecular hydrogen bonds and molecules are linked through intermolecular C-H...O and C-H...F type hydrogen bonds and C-H...Cg (π-ring) interaction. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartre-Fock (HF) and density functional theory (DFT/B3LYP) [2] with 6-31G(d) [3] basis set. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction. To determine conformational flexibility, molecular energy profile of the title compound was obtained by B3LYP with the 6-31G(d) basis set calculations with respect to selected degree of torsional freedom, which was varied from –1800to +1800in steps of 100. In addition, molecular electrostatic potential (MEP) distribution and frontier molecular orbitals (FMOs) properties of the title molecule were investigated by theoretical calculations at the B3LYP/6-31G (d) level. Figure 1. Ortep 3 diagram of the title compound. Displacement ellipsoids are drawn at the 30% probability level and H atoms are shown as small spheres of arbitrary radii.

An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

2018 ◽  
Vol 20 (26) ◽  
pp. 17781-17789 ◽  
Author(s):  
Xiao Wang ◽  
Ye Han ◽  
Xiaojie Song ◽  
Weihui Liu ◽  
Yinxi Jin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Experimental Methods ◽  
Complex Perovskite ◽  
Functional Theory ◽  
Insight Into

The doping of transition-metals can suppress the growth of the perovskite grain and decrease the TECs of the compounds. The mechanisms were studied using experimental methods and theoretical calculations.

scholarly journals Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies

Molecules ◽  
2019 ◽  
Vol 24 (14) ◽  
pp. 2645 ◽  
Author(s):  
Renata Świsłocka ◽  
Ewa Regulska ◽  
Joanna Karpińska ◽  
Grzegorz Świderski ◽  
Włodzimierz Lewandowski
Keyword(s):  
Molecular Structure ◽  
Alkali Metal ◽  
Molecular Orbital ◽  
Rosmarinic Acid ◽  
Density Functional ◽  
Energy Gap ◽  
Antioxidant Properties ◽  
Reducing Power ◽  
Orbital Energy ◽  
Antioxidant Power

The molecular structure of alkali metal rosmarinates was studied in comparison to rosmarinic acid using FT-IR, FT-Raman, 1H and 13C NMR spectroscopy, as well as density functional theory (DFT) calculations. The B3LYP/6-311+G(d,p) method was used to calculate optimized geometrical structures of studied compounds, atomic charges, dipole moments, energies, as well as the wavenumbers and intensities of the bands in vibrational and NMR spectra. Theoretical parameters were compared to experimental data. Antioxidant activity was determined using two spectrophotometric methods: (i) Assessing the ability to scavenge 1,1-diphenyl-2-picrylhydrazyl (DPPH) stable radical and (ii) assay of antioxidant power of ferric ions reducing (FRAP). The linear correlations were found between HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) energy gap and the reducing power expressed as FRAP (R = 0.77) as well as between IC50 values (the ability of quenching DPPH radicals) and Δνas-s(COO) in IR spectra (differences between asymmetric and symmetric stretching vibrations bands) (R = 0.99). Photochemical properties of studied compounds were also evaluated. The influence of alkali metal on the electronic system of the rosmarinic acid molecule was discussed.

scholarly journals Crystal structure ofN-[2-(cyclohexylsulfanyl)ethyl]quinolinic acid imide

2017 ◽  
Vol 73 (9) ◽  
pp. 1372-1374
Author(s):  
Hyunjin Park ◽  
Myong Yong Choi ◽  
Cheol Joo Moon ◽  
Tae Ho Kim
Keyword(s):  
Molecular Structure ◽  
Quinolinic Acid ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Ladder Structure ◽  
Functional Theory ◽  
Compound C ◽  
Imide Ring ◽  
The Mean ◽  
Ring Centroid

The title compound, C15H18N2O2S {systematic name: 6-[2-(cyclohexylsulfanyl)ethyl]-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione}, was obtained from the reaction of pyridine-2,3-dicarboxylic anhydride (synonym: quinolinic anhydride) with 2-(cyclohexylsulfanyl)ethylamine. The dihedral angle between the mean plane of the cyclohexyl ring and the quinolinic acid imide ring is 25.43 (11)°. In the crystal, each molecule forms two C—H...O hydrogen bonds and one weak C—O...π [O...ring centroid = 3.255 (2) Å] interaction with neighbouring molecules to generate a ladder structure along theb-axis direction. The ladders are linked by weak C—O...π [O...ring centroid = 3.330 (2) Å] interactions, resulting in sheets extending parallel to theabplane. The molecular structure is broadly consistent with theoretical calculations performed by density functional theory (DFT).

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

2018 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Novendra Novendra ◽  
Zamirbek Akimbekov ◽  
Dayaker Gandrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Mechanochemical Synthesis ◽  
Thermodynamic Stability ◽  
Experimental Evaluation ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Calorimetric Measurements ◽  
And Calorimetry

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

Diverse chemical and biological potentials of various pyridazine and pyridazinone derivatives

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Heterocyclic Compounds ◽  
Biological Activities ◽  
Wide Spectrum ◽  
Biological Properties ◽  
Industrial Chemical ◽  
Anti Inflammatory ◽  
Pyridazinone Derivatives

A series of heterocyclic compounds incorporating pyridazine moiety were for diverse biological activities. Pyridazines and pyridazinones derivatives showed wide spectrum of biological activities such as vasodialator, cardiotonic, anticonvulsant, antihypertensive, antimicrobial, anti-inflammatory, analgesic, anti-feedant, herbicidal, and various other biological, agrochemical and industrial chemical activities. The results illustrated that the synthesized pyridazine/pyridazine compounds have diverse and significant biological activities. Mechanistic insights into the biological properties of pyridazinone derivatives and various synthetic techniques used for their synthesis are also described.

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

2019 ◽  
Vol 23 (2) ◽  
pp. 205-213
Author(s):  
Dorra Kanzari-Mnallah ◽  
Med L. Efrit ◽  
Jiří Pavlíček ◽  
Frédéric Vellieux ◽  
Habib Boughzala ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Conformational Study ◽  
Functional Theory ◽  
One Step ◽  
High Resolution Mass Spectroscopy ◽  
Resolution Mass

Thioxo, Oxo and Seleno diastereomeric cyclophosphamides containing 1,3,2- dioxaphosphorinane are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are compared. The molecular structure of the 2-Benzylamino-5-methyl-5- propyl-2-oxo-1,3,2-dioxaphosphorinane (3d) has been determined by means of crystal Xray diffraction methods.

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