Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The Esterification kinetics of acetic acid with ethanol in the presence of sulfuric acid as a homogenous catalyst was studied with isothermal batch experiments at 50-60°C and at a different molar ratio of ethanol to acetic acid [EtOH/Ac]. Investigation of kinetics of the reaction indicated that the low of [EtOH/Ac] molar ratio is favored for esterification reaction, this is due to the reaction is catalyzed by acid. The maximum conversion, approximately 80% was obtained at 60°C for molar ratio of 10 EtOH/Ac. It was found that increasing temperature of the reaction, increases the rate constant and conversion at a certain mole ratio, that is due to the esterification is exothermic. Activity coefficients were calculated using UNIFAC progra
... Show MoreFor the generality of fuzzy ideals in TM-algebra, a cubic ideal in this algebra has been studied, such as cubic ideals and cubic T-ideals. Some properties of these ideals are investigated. Also, we show that the cubic T-ideal is a cubic ideal, but the converse is not generally valid. In addition, a cubic sub-algebra is defined, and new relations between the level subset and a cubic sub-algebra are discussed. After that, cubic ideals and cubic T-ideals under homomorphism are studied, and the image (pre-image) of cubic T-ideals is discussed. Finally, the Cartesian product of cubic ideals in Cartesian product TM-algebras is given. We proved that the product of two cubic ideals of the Cartesian product of two TM-algebras is also a cubic idea
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In the name of God the Merciful
After .....
This is discussed in the hadeeth of Shaaban's speech, in which there is much talk in modern terms about the ruling
It has to be corrected, improved, weakened or denied, and it has a title (modern)
Shaaban's sermon is a modern study). It is an attempt to judge me after I come
In the text and then came out of the books and works that mentioned the sermon in its verses and then a statement of the ruling
And then I studied the rules and ruled them according to the rules
Followed by the scientists wound and amendment, and then the conclusion and deposited the most important results that came out
He accepts this purely for his generous consideration of this humble research, an
Apical meristems, lateral buds, anthers of immature flowers and immature embryos of chickpea ( Cicer arietinum L.) were cultured on MS media with different growth regulators and incubated for 6 weeks at 25-27?C with 16 hrs photoperiod for callus initiation. Results indicated that 1 and 0.1 mg/l of 2,4-D and BA were suitable for callus initiation when apical meristems and lateral buds were used. While 2 and 0.5 mg/l of both growth regulators were essential for immature embryos. It was noticed that using chickpea anthers of the MS medium must contain 1mg/l 2ip and 0.5 mg/l IAA. However, MS medium supplemented with 1-3 mg/l of BA and 2,4-D respectively was good for callus initiation from lateral buds, anther and immature embryos.
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Computer programs are one of the most prominent features of technical progress in the field of information technology, which has raised many new issues that have not existed since the mid-twentieth century. and controls on the use of these programs by third parties, Controversy still exists about the legal nature of computer programs between those who believe that they are subject to the laws of patents and industrial property, and those who believe that they are subject to the laws of copyright protection and literary and artistic property, and the resulting difference in the scope of protection and rights established according to the legal system adopted in the application. This study comes to shed light on the legal nature of computer
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A graph
is said to be singular if and only if its adjacency matrix is singular. A graph
is said to be bipartite graph if and only if we can write its vertex set as
, and each edge has exactly one end point in
and other end point in
. In this work, we will use graphic permutation to find the determinant of adjacency matrix of bipartite graph. After that, we will determine the conditions that the bipartite graph is singular or non-singular.
The present study introduces the concept of J-pure submodules as a generalization of pure submodules. We study some of its basic properties and by using this concept we define the class of J-regular modules, where an R-module M is called J-regular module if every submodule of M is J-pure submodule. Many results about this concept are proved
Cesarean section, which was introduced into clinical practice as a lifesaving procedure for both the mother and the baby, is one of the most common surgeries performed in modern obstetrics. Formerly it was performed in interest of the mother; currently it is frequently done for fetal indication. As other procedures of some complexity, its use follows the health care inequity pattern of the world; underuse in low income setting, and adequate or even unnecessary use in middle and high income setting (1).
The first modern cesarean section was performed by German gynecologist Ferdinand Adolf Kehrer in 1881. Cesarean section is often performed when a vaginal delivery would put the baby's or mother's life or health at risk. Many are also pe
drosophila larvare of diffrent speces were subjected to this in order study the structure of cephalopharyngeal armature and mouth more hooks dentition the lines number among
