Synthesis, spectroscopic (FT-IR, UV–Vis), experimental (X-Ray) and theoretical (HF/DFT) study of: (E)-2-Chloro-N-((4-nitrocyclopenta-1,3-dienyl)methylene)benzenamine

In this study, the SO42-/TiO2-La2O3-Fe2O3 catalyst was prepared and tested in the conversion of fructose to ethyl levulinate . The catalyst was characterized from the point of view of the textural analysis, FT-IR analysis, acid strength distribution, X-ray powder diffraction and pyridine adsorption IR spectra. The influence of the reaction parameters on the ethyl levulinate yield was study. The maximum yield of 37.95% in levulinate esters was obtained at 180 �C, 2 g catalyst and 4 h reaction time. The effect of ethyl levulinate addition to diesel-biodiesel blend in different rates, i.e, 0.5, 1, 2.5, 5 (w.t %) on density, kinematic viscosity and flash point was evaluated and compared with the European specification.

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Thermal Behaviour of Candesartan Active substance and in pharmaceutical compounds

Revista de Chimie ◽

10.37358/rc.17.8.5787 ◽

2017 ◽

Vol 68 (8) ◽

pp. 1895-1902

Author(s):

Ioana Cristina Tita ◽

Eleonora Marian ◽

Bogdan Tita ◽

Claudia Crina Toma ◽

Laura Vicas

Keyword(s):

Thermal Behaviour ◽

Active Substance ◽

Pharmaceutical Research ◽

Pharmaceutical Product ◽

Nitrogen Atmosphere ◽

Pure Substance ◽

Scanning Calorimetry ◽

X Ray ◽

Ft Ir

Thermal analysis is one of the most frequently used instrumental techniques in the pharmaceutical research, for the thermal characterization of different materials from solids to semi-solids, which are of pharmaceutical relevance. In this paper, simultaneous thermogravimetry/derivative thermogravimetry (TG/DTG) and differential scanning calorimetry (DSC) were used for characterization of the thermal behaviour of candesartan cilexetil � active substance (C-AS) under dynamic nitrogen atmosphere and nonisothermal conditions, in comparison with pharmaceutical product containing the corresponding active substance. It was observed that the commercial samples showed a different thermal profile than the standard sample, caused by the presence of excipients in the pharmaceutical product and to possible interaction of these with the active substance. The Fourier transformed infrared spectroscopy (FT-IR) and X-ray powder diffraction (XRPD) were used as complementary techniques adequately implement and assist in interpretation of the thermal results. The main conclusion of this comparative study was that the TG/DTG and DSC curves, together with the FT-IR spectra, respectively X-ray difractograms constitute believe data for the discrimination between the pure substance and pharmaceutical forms.

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Intercluster exchanges leading to hydride-centered bimetallic clusters: a multi-NMR, X-ray crystallographic, and DFT Study

Dalton Transactions ◽

10.1039/d1dt00072a ◽

2021 ◽

Author(s):

Yu-Jie Zhong ◽

Jian-Hong Liao ◽

Tzu-Hao Chiu ◽

Ying-Yann Wu ◽

Samia Kahlal ◽

...

Keyword(s):

Dft Study ◽

Bimetallic Clusters ◽

X Ray

Encouraged by the successful syntheses of alloy nanoclusters (or nanoparticles) via intercluster (or interparticle) reactions, herein we apply this methodology to prepare a series of bimetallic hydride clusters. Mixing of...

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Enhancement of Chloroprene/Natural/Butadiene Rubber Nanocomposite Properties Using Organoclays and Their Combination with Carbon Black as Fillers

Polymers ◽

10.3390/polym13071085 ◽

2021 ◽

Vol 13 (7) ◽

pp. 1085

Author(s):

Patricia Castaño-Rivera ◽

Isabel Calle-Holguín ◽

Johanna Castaño ◽

Gustavo Cabrera-Barjas ◽

Karen Galvez-Garrido ◽

...

Keyword(s):

Mechanical Properties ◽

Carbon Black ◽

High Performance ◽

Rubber Matrix ◽

Butadiene Rubber ◽

X Ray Diffraction ◽

X Ray ◽

Rubber Blends ◽

Ft Ir ◽

Chloroprene Rubber

Organoclay nanoparticles (Cloisite® C10A, Cloisite® C15) and their combination with carbon black (N330) were studied as fillers in chloroprene/natural/butadiene rubber blends to prepare nanocomposites. The effect of filler type and load on the physical mechanical properties of nanocomposites was determined and correlated with its structure, compatibility and cure properties using Fourier Transformed Infrared (FT-IR), X-ray Diffraction (XRD), Thermogravimetric Analysis (TGA) and rheometric analysis. Physical mechanical properties were improved by organoclays at 5–7 phr. Nanocomposites with organoclays exhibited a remarkable increase up to 46% in abrasion resistance. The improvement in properties was attributed to good organoclay dispersion in the rubber matrix and to the compatibility between them and the chloroprene rubber. Carbon black at a 40 phr load was not the optimal concentration to interact with organoclays. The present study confirmed that organoclays can be a reinforcing filler for high performance applications in rubber nanocomposites.

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Release of toxic methylene blue from water by mesoporous silicalite-1: characterization, kinetics and isotherm studies

Applied Water Science ◽

10.1007/s13201-021-01435-z ◽

2021 ◽

Vol 11 (7) ◽

Author(s):

Sabarish Radoor ◽

Jasila Karayil ◽

Aswathy Jayakumar ◽

Jyotishkumar Parameswaranpillai ◽

Suchart Siengchin

Keyword(s):

Electron Microscopy ◽

Contact Time ◽

Dye Removal ◽

Batch Adsorption ◽

Aqueous Environment ◽

Order Kinetic ◽

Adsorption Method ◽

X Ray ◽

Ft Ir ◽

Adsorption Desorption

AbstractIn the present work, we have developed a mesoporous silicalite-1 using CMC as a template for the removal of MB from aqueous solution. The synthesized silicalite-1 were characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), Energy-dispersive X-ray spectroscopy (EDAX) and N2 adsorption–desorption isotherm (BET). XRD and FT-IR analysis confirmed the formation of crystallinity and development of MFI structure in the mesoporous silicalite-1. The adsorption of MB dye on mesoporous silicalite-1 was conducted by batch adsorption method. The effect of various parameters such as adsorbent dosage, initial dye concentration, contact time and temperature on the dye uptake ability of silicalite-1 was investigated. The operating parameters for the maximum adsorption are silicalite-1 dosage (0.1 wt%), contact time (240 min), initial dye concentration (10 ppm) and temperature (30 ℃). The MB dye removal onto mesoporous silicalite-1 followed pseudo-second-order kinetic and Freundlich isotherm. The silicalite-1 exhibits 86% removal efficiency even after six adsorption–desorption cycle. Therefore, the developed mesoporous silicalite-1 is an effective eco-friendly adsorbent for MB dye removal from aqueous environment.

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Synthesis, Spectra (FT-IR, NMR) investigations, DFT study, in silico ADMET and Molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent.

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130880 ◽

2021 ◽

pp. 130880

Author(s):

Queen S. Obu ◽

Hitler Louis ◽

Joseph O. Odey ◽

Ishegbe Joyce Eko ◽

Shuaibu Abdullahi ◽

...

Keyword(s):

Molecular Docking ◽

In Silico ◽

Dft Study ◽

Docking Analysis ◽

In Silico Admet ◽

Ft Ir ◽

Molecular Docking Analysis

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Electrospun Nanosystems Based on PHBV and ZnO for Ecological Food Packaging

Polymers ◽

10.3390/polym13132123 ◽

2021 ◽

Vol 13 (13) ◽

pp. 2123

Author(s):

Maria Râpă ◽

Maria Stefan ◽

Paula Popa ◽

Dana Toloman ◽

Cristian Leostean ◽

...

Keyword(s):

Food Packaging ◽

Spin Trapping ◽

X Ray Diffraction ◽

Paramagnetic Resonance ◽

Hno3 Solution ◽

X Ray ◽

Trapping Method ◽

Ft Ir ◽

Doped Zno ◽

Electron Paramagnetic

The electrospun nanosystems containing poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) and 1 wt% Fe doped ZnO nanoparticles (NPs) (with the content of dopant in the range of 0–1 wt% Fe) deposited onto polylactic acid (PLA) film were prepared for food packaging application. They were investigated by scanning electron microscopy (SEM), energy dispersive X-ray (EDX), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), antimicrobial analysis, and X-ray photoelectron spectrometry (XPS) techniques. Migration studies conducted in acetic acid 3% (wt/wt) and ethanol 10% (v/v) food simulants as well as by the use of treated ashes with 3% HNO3 solution reveal that the migration of Zn and Fe falls into the specific limits imposed by the legislation in force. Results indicated that the PLA/PHBV/ZnO:Fex electrospun nanosystems exhibit excellent antibacterial activity against the Pseudomonas aeruginosa (ATCC-27853) due to the generation of a larger amount of perhydroxyl (˙OOH) radicals as assessed using electron paramagnetic resonance (EPR) spectroscopy coupled with a spin trapping method.

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