The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
... Show MoreThis research aims to modify the components of stainless steel alloy by the method of surface engineering through the single diffusion coating technique in order to obtain new alloys with high efficiency in resisting harsh environmental conditions. Steam a mixture of sodium chloride ( ) and sodium sulfate ( ) at a temperature of 900 and then compare it with the base alloy. The results showed that the alloys produced in this way are very efficient. The results showed that the aluminum coating showed high efficiency in resisting oxidation and provided better protection for a longer time compared to the uncoated alloy due to the oxide crust layer formed with high adhesion as well as the aluminum-rich phases, whether the phase
... Show MoreAbstract
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Due to the dramatic environmental impact of sulfur emissions associated with the exhaust of diesel engines, last environmental regulations for ultra-low-sulfur diesel require a very deep desulfurization (up to 15 ppm), which cannot be met by the conventional hydrodesulfurization units alone. The proposed method involves a batch ultrasound-assisted oxidative desulfurization (UAODS) of a previously hydrotreated diesel (containing 480 ppm sulfur) so as to convert the residual sulfur-bearing compounds into their corresponding highly polar oxides, which can be eliminated easily by extraction with a certain highly polar solvent. The oxidizing system utilized was H2O2 as an oxidant, CH3COOH as a
... Show MoreThis study aims to reach the right of governorates that are not organized in a region to impose local legislation, including tax legislation, and the extent of the constitutionality of this legislation and its consistency with constitutional texts and legal rules. The imposition of local taxes finds its constitutional and legal basis in the Iraqi constitution for the year 2005 and the law of governorates not organized in a region.The imposition of local taxes corresponds to the principle of tax legality, which is reflected in the necessity of issuing tax laws from a competent authority, whether this authority is federal, regional or local. Rather, it is sufficient that it be competent
Roller Compacted Concrete (RCC) is a technology characterized mainly by the use of rollers for compaction; this technology achieves significant time and cost savings in the construction of dams and roads. The primary scope of this research is to study the durability and performance of roller compacted concrete that was constructed in the laboratory using roller compactor manufactured in local market. A total of (60) slab specimen of (38×38×10) cm was constructed using the roller device, cured for 28 days, then 180 sawed cubes and 180 beams are obtained from RCC slab. Then, the specimens are subjected to 60 cycles of freezing and thawing, sulfate attack test and wetting and drying. The degree of effect of the type of coarse aggregate (c
... Show MoreIt was known that every left (?,?) -derivation is a Jordan left (?,?) – derivation on ?-prime rings but the converse need not be true. In this paper we give conditions to the converse to be true.
Many studies have focused on identifying and classifying freshwater fishes in Iraq, concerned with describing, organizing, and drawing up a list of freshwater fishes in Iraq or the Tigris and Euphrates rivers. Within the most recent updates at the beginning of 2023, 53 native freshwater and 20 exotic (alien or introduced) fish species are recorded and described. This study reviewed the database of morphology and molecular studies of freshwater fish in Iraq and reported species while surveying the fish fauna at different water bodies of the country from 2010 to the beginning of 2023. In conclusion, 29 species (about 40.3%) of all 72 fish species in Iraq still need to be available information on their molecular data.