B3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity is increased. Therefore, we found that In-decorating much more increases the sensitivity of BPNT toward CHE. The SR of metal-decorated BPNT decreases in the water solvent. Our theoretical results further support the fact that the metal-decorated BP nanostructures have practical applications.
The new tridentate Schiff base ligand (HL)namely 2-{[1-(3-amino-phenyl)-ethylidene]-hydrazono methyl}- phenol containing (N N O)as donors atoms was prepared in two steps:Step (1): By the reaction of 3- aminoacetophenone with hydrazine monohydrate under reflux in methanol and drops of glacial acetic acid gave the intermediate compound 3-(1- hydrazono ethyl)-phenol amine.Step (2): By the reaction of 3-(1-hydrazono ethyl)-phenol amine with salicyaldehyde under reflux in methanol, gave the ligand (HL).The prepared ligand was characterized by I.R, U.V-Vis,1H- 13C NMR spectra and melting point and reacted with some metal ions under reflux in methanol with (1:1) ratio gave complexes of the general formula: [MClL]. Where: M= Mn(II), Fe(II), Co(II),
... Show MoreThis research concentrate on cultivated Iraqi Agave attenuata dried leaves and roots, because of little studies on this plant especially on the root that lead to the eager of study and comparison of phytochemical constituents between leaves and root. Extraction of bioactive constituents was carried out using several solvents with increasing polarity (n-hexane, ethyl acetate and methanol) by soxhlet apparatus. Steroidal saponins in Agave genus is well documented in many species, lightening the minds in this research on extraction method which is specific for steroidal saponins. Phytochemical screening was done by GC/MS for n-hexane fraction, qualitative and quantitative estimation of several bioactive constituents (caffe
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hy
... Show MoreSince the introduction of the HTTP/3, research has focused on evaluating its influences on the existing adaptive streaming over HTTP (HAS). Among these research, due to irrelevant transport protocols, the cross-protocol unfairness between the HAS over HTTP/3 (HAS/3) and HAS over HTTP/2 (HAS/2) has caught considerable attention. It has been found that the HAS/3 clients tend to request higher bitrates than the HAS/2 clients because the transport QUIC obtains higher bandwidth for its HAS/3 clients than the TCP for its HAS/2 clients. As the problem originates from the transport layer, it is likely that the server-based unfairness solutions can help the clients overcome such a problem. Therefore, in this paper, an experimental study of the se
... Show MoreThis study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.
... Show MoreA new ligand complexes have been synthesis from reaction of metal ions of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) with schiff base LH. 5-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-2-phenyl-2,4-dihydro-pyrazol-3-one, this ligand was characterized by Fourier transform infrared (FTIR), UV-vis, 1H, 13CNMR, and mass spectra. All complexes were characterized by techniques micro analysis C.H.N, UV-vis and FTIR spectral studies, atomic absorption, chloride content, molar conductivity measurements and magnetic susceptibility. The ligand acts as bidentate, coordination through nitrogen atom from azomethin group and deprotonated phenolic oxygen atom. The spectroscopic and analytical measurements showed that
... Show MoreNew series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
... Show MoreA new optoelectronic flow injection method is proposed for the determination of ferrous ions (Fe 2+ ) based on thiocyanate complexation to form a deep-red FeSCN 2+ complex.