Sharif Digital Repository

The α-C-H bond dissociation energy (BDE) of phenylcyclopropane (1) was experimentally determined using Hess' law. An equilibrium acidity determination of 1 afforded ΔH°acid = 389.1 ± 0.8 kcal mol-1, and isotopic labeling established that the α-position of the three-membered ring is the favored deprotonation site. Interestingly, the structure of the base proved to be a key factor in correctly determining the proper ionization site (i.e., secondary amide ions are needed, and primary ones and OH- lead to incorrect conclusions since they scramble the deuterium label). An experimental measurement of the electron affinity of 1-phenylcyclopropyl radical (EA = 17.5 ± 2.8 kcal mol-1) was combined... 

Redistribution of alloying elements in the transient liquid phase (TLP) bonding zone of IN738LC/ BNi-3/IN738LC was studied to investigate microstructural evolution in this area. Wavelength dispersive spectrometry and electron probe microanalysis revealed that, during non-isothermal solidification in the TLP bonding zone, enrichment of residual liquid phase with the positive segregating elements caused formation of intermetallic in the bonding zone. Scanning electron microscopy observation Indicated that the redistribution of alloying elements, between TLP bonding zone and base alloy, resulted In formation of a γ′ boundary layer, containing high density of fine γ′, around the bonding zone.... 

We report a study on hydrogen storage in Ca, Co, Fe, Ni, and Pd decorated multiwalled carbon nanotubes (MWCNTs) by using two techniques: volumetric and electrochemical. The results showed that hydrogen molecules are adsorbed on the defect sites and transported to the spaces between adjacent carbon via diffusion through both defect sites and opened tips into the layers. Hydrogen storage capacity can be improved in the decorated MWCNT by Co, Fe, Ni, and Ca metals in two approaches: (i) H2 adsorption via Kubas interaction and (ii) dissociation of H2 molecules on the metal particles. The results reveal that Pd are more effective catalyst for hydrogen storage process. It was found that... 

This research investigated the long-term environmental effects on bond strength at the interface between fiber- reinforced polymers (FRPs) and timber. A total of 581 timber specimens were bonded with seven types of FRP sheets (unidirectional and bidirectional glass, carbon, aramid, and hybrids) using a wet lay-up technique. The specimens were exposed to acidic, alkaline, fresh water, and sea water solutions with pH of 2.5, 7, 7.25, 10, and 12.5 for 1, 3, 6, 9, and 12 months. A chamber was also used to simulate ultraviolet radiation after 6 months. A series of single-lap shear tests were then conducted to determine the interfacial bond strength reduction. The results showed that bidirectional... 

The advantages of fiber reinforced polymer (FRP), such as high specific strength, resistance against corrosion and formability, have made it a more acceptable alternative to conventional materials regarding repairing and retrofitting of structures. Although investigations in recent years have proved the concern of civil engineers about the environmental effects on the bond between FRP and concrete or masonry (especially moisture and temperature), only few researches have been reported on FRP-wood interfaces. This research investigated the effect of five different environments on the bond at the interface between FRP and wood. A series of pull-out tests were performed on 375 wood specimens... 

Bromophenols are known as antioxidant radical scavengers for some biomolecules such as those in marine red alga. Full understanding of the role played by bromophenols requires detailed knowledge of the radical scavenging activities in probable pathways, a focus of ongoing research. To gain detailed insight into two suggested pathways, H-atom transfer and electron transfer, theoretical studies employing first principle quantum mechanical calculations have been carried out on selected bromophenols. Detailed investigation of the aforementioned routes revealed that upon H-atom abstraction or the electron transfer process, bromophenols cause an increase in radical species in which the unpaired... 

Abstract High ductility of metals as well as high strength of ceramics has made the metal/ceramic composites an attractive material for many applications requiring high strength to weight ratios. An important issue in using this material is the behavior of the material and its ceramic-metal interface under various loading, especially at high strain rate. To provide a better understanding of the interface conditions, in this work, a molecular dynamics study of the interface behavior in Al/α-Al2O3 composite as the result of tensile and shear loadings is presented. For this purpose, the reactive force field (ReaxFF) potential function is utilized. The effects of... 

Gold nanoparticles (Au NPs) were synthesized by co-deposition of RF-sputtering and RF-PECVD from acetylene gas and Au target on the carbon nanotubes (CNTs). The CNTs were prepared by thermal chemical vapor deposition (TCVD) and Pd nanoparticles catalyst. TEM image shows that high-density and uniform distribution of Au NPs were grown on the CNTs. XRD analysis indicates that Au NPs have fcc crystal structure and CNTs have a good graphite structure. Raman spectroscopy results suggest that our sample includes double-walled CNTs. It is resulted that intensity of D-band reduces and G-band intensity raises and radial breathing mode (RBM) is changed by immobilizing of Au NPs on the CNTs. Raman... 

Solar energy exists extensively in all parts of the world. However the intermittency of solar energy presents critical challenges to PV system. The intermittency can be covered by storing solar energy in chemical bonds such as hydrogen. This process can be performed by photovoltaic powered electrolysis of water. The energy transfer efficiency between PV and electrolyzer is subject to the distance between maximum power points (MPP) of PV module and operating points. The operating points can be adjusted by optimizing the design parameters of the electrolyzer but the maximum power points are function of PV module characteristics, solar radiation and ambient temperature. Therefore the weather... 

In the present work the effect of simultaneous doping of carbon and nickel on the microstructural, optical, and electrical properties of barium strontium titanate (BST) is investigated. Thin films of BST were prepared by the sol-gel method in six different compositions ((Ba0.6Sr0.4)(NixCyTi1-x-y)O3): x = y = 0.00 (BST), x = 0.04 y = 0.00 (BST4N), x = 0.04 y = 0.01 (BST4N-1C), x = 0.04 y = 0.02 (BST4N-2C), x = 0.04 y = 0.03 (BST4N-3C), and x = y = 0.04 (BST4N-4C). Structural features and chemical bonds of the films were studied by TGA/DSC, XRD, FT-IR, and FE-SEM. The electrical and optical properties of the films were analysed by impedance spectroscopy and UV–VIS spectroscopy. The results... 

This research aims to present asphaltene fraction of oil by FTIR spectrum technique. For this purpose, three different oil samples with various SARA contents and almost identical API degrees were utilized in this research. Two asphaltenic oil samples were referred to as ‘A’ and ‘B’, and the aliphatic oil sample was named as ‘C’. First of all, the asphaltene fraction was extracted through the IP-143 test. The possible chemical bonds and functional groups were identified through NMR tests. Then, the FTIR spectrums of the oil samples and the extracted corresponding asphaltene fractions were taken. The interpretations were used to find the functional groups in the FTIR of the oil samples that... 

In our previous report (J. Phys. Org. Chem., 2017), we discussed the dual behavior of gold nanocluster (Au3 NC), where it scavenged reactive oxygen species (ROS) while promoted their generation to a lesser extent. Continuing this quest, we investigate the effects of Au3 NC on common reactive nitrogen species (RNS: O=N˙ and O=N-O) and their precursors (O=N-H and O=N-O-H, respectively), at B3LYP/LACVP+* level of theory. We compare the results with those of prevalent ROS (H-O˙ and H-O-O˙) and their precursors (H-O-H and H-O-O-H, respectively). To this end, various parameters are probed such as binding energy (Eb), bond dissociation energy (BDE), bond lengths, Mullikan spin density (MSD),... 

In our previous report (J. Phys. Org. Chem., 2017), we discussed the dual behavior of gold nanocluster (Au3 NC), where it scavenged reactive oxygen species (ROS) while promoted their generation to a lesser extent. Continuing this quest, we investigate the effects of Au3 NC on common reactive nitrogen species (RNS: O=N˙ and O=N-O) and their precursors (O=N-H and O=N-O-H, respectively), at B3LYP/LACVP+* level of theory. We compare the results with those of prevalent ROS (H-O˙ and H-O-O˙) and their precursors (H-O-H and H-O-O-H, respectively). To this end, various parameters are probed such as binding energy (Eb), bond dissociation energy (BDE), bond lengths, Mullikan spin density (MSD),... 

ZnO/CuO nanofibers, with different CuO concentrations, were fabricated by one-step electrospinning of the polymer precursor and annealing in air. Scanning electron microscopy (SEM) showed smooth and beadless morphology for the synthesized nanofibers, while X-ray diffraction (XRD) analysis revealed formation of hexagonal and monoclinic crystalline structure phases for ZnO and CuO nanofibers, respectively. X-ray photoelectron spectroscopy (XPS) analysis confirmed the presence of CuO on the surface of ZnO nanofibers. For further confirming the formation of chemical bonds, Fourier transform infrared (FT-IR) spectroscopy was employed. The effect of Cu contents in the overall electronic band... 

This research reports the preparation and examination of Cadmium Telluride (CdTe) Quantum Dots and doping CdTe QDs with Europium (Eu), Gadolinium (Gd), and Manganese (Mn) prepared in aqueous solution using TGA as a capping agent. Magnetic QDs (MQDs) are important agents for fluorescence (FL) /magnetic resonance (MR) dual-modal imaging due to their excellent optical and magnetic properties. Herein, the chemical bonds, structural, fluorescence, and magnetized properties of CdTe QDs and effect of Mn, Eu, and Gd ions doping on their properties were examined by X-ray powder diffraction (XRD), high-resolution transmission electron microscopy (HRTM), Energy-dispersive X-ray spectroscopy (EDX),... 

Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are of upmost importance in the living cell. Thymol derivatives exhibit various antioxidant activities and potential health benefits. Exploration of structure-radical scavenging activity (SAR) was approached with a wide range of thymol derivatives. To accomplish this task, the DPPH experimental assay along with quantum-chemical calculations were also employed for these compounds. By comparing the structural properties of the derivatives of interest, their antioxidant activity was explained by the formation of an intramolecular hydrogen bond and the presence of unsaturated double bond (–CHdouble bond; length...