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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

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Publication Date
Wed Sep 03 2025
Journal Name
International Journal Of Pharmacy Practice
Appraising the cost of illness of diabetic retinopathy and diabetic macular edema over the last decade: a systematic review
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Abstract<sec> <title>Objective

The study objective was to summarize and evaluate the literature from the last decade about the cost of illness (COI) of diabetic retinopathy (DR) and diabetic macular edema (DME) through a systematic review.

Methods

Author conducted a search of the PubMed, and Google Scholar, electronic databases from January 2014 until July 2024, by identifying the following keywords ‘cost of illness,’ ‘economic burden,’ ‘diabetic retinopathy,’ and ‘diabetic m

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Publication Date
Sun Jun 20 2021
Journal Name
Ijddt
Synthesis, antioxidant activity and molecular docking study of 1, 2, 4-Triazole and their corresponding fused rings containing 2-Methylphenol
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Newly 4-amino-1,2,4-triazole-3-thione ring 2 was formed at position six of 2-methylphenol from the reaction of 6-(5-thio1,3,4-oxadiazol-2-yl)-2-methylphenol 1 with hydrazine hydrochloride in the presence of anhydrase sodium acetate. Seven newly fused heterocyclic compounds were synthesized from compound 2. First fused heterocyclic was 6-(6-(3,5-di-tertbutyl-4-hydroxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylphenol 3 synthesized from reaction compound 2 with 3,5-di-tert-butyl-4-hydroxybenzoic acid in POCl3. Reaction compound 2 with bromophencylbromide afford 6-(6-(4-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazin-3-yl)-2-methylphenol 4. 6-(6-thio-1,7a-dihydro-[1,2,4] triazolo[3,4-b][1,3,4]-thiadiazol-3-yl)-2

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Publication Date
Wed Jun 12 2019
Journal Name
Journal Of Global Pharma Technology
Age Gender and Site Effect on Immunohistochemical Expression of TGF-β1 and IFN-γ in Hereditary Gingival Fibromatosis
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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
SARS-CoV-2 and other Coronaviruses: A matter of variations
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Since the appearance of COVID-19 disease as an epidemic and pandemic disease, many studies are performed to uncover the genetic nature of the newly discovered coronavirus with unique clinical features. The last three human coronavirus outbreaks, SARS-CoV, MERS-CoV and SARS-CoV-2 are caused by Beta-Coronaviruses. Horizontal genetic materials transfer was proven from one coronavirus to the other coronavirus of non-human origin like infectious bronchitis virus (IBV) of avian. Horizontal genetic materials transfer was also from non-corona viruses like astroviruses and equine rhinovirus (ERV-2) or from coronavirus-unrelated viruses, like influenza virus type C. However, SARS-CoV-2 is identical to SARS-CoV and MERS-CoV. Interestingly, Wuhan ci

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Publication Date
Sun Feb 01 2026
Journal Name
Journal Of Molecular Structure
Biosynthesis, characterization, antimicrobial and adsorbent effects of γ-aluminum oxide-NPs using aqueous extract of boswellia carterii resin
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γ-Al2O3–NPs were synthesized by a green synthesis process based on Boswellia carterii resin extract and aluminum sulphate in an alkaline medium. Boswellia carterii resin extract is a significant reducing and stabilizing agent for synthesizing γ-Al2O3–NPs.Several techniques, including Fourier–transform infrared (FT-IR), UV–visible spectroscopy, x-ray diffraction, electron microscopy (XRD), energy dispersive x-ray (EDX), scanning electron microscopy (SEM), Transmission electron microscopy (TEM), and atomic force microscopy (AFM), were utilized to investigate the final product. XRD and SEM confirmed a plate-like crystalline structure with an average size of 17.5 nm. FT-IR analysis identified aluminum oxide stretching vibrations (655,

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation and Characterization of Bimetallic Catalyst (NiO – CoO) for Desulfurization of Gas Oil
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In this study NiO - CoO bimetallic catalysts are prepared with two Ni/Co ratios (70:30 and 80: 20) using the precipitation method of nitrate salts. The effects of Ni /Co ratio and preparation methods on the catalyst are analyzed by using different characterization techniques, i.e. atomic absorption (AA) , XRD, surface area and pore volume measurements according to the BET method . The results indicate that the best catalyst is the one containing the percentage of Ni :Co ( 70 : 30 ). Experiments indicate that the optimal conditions to prepare catalyst are stirring for three hours at a temperature of 60oC of the preparation , pH= (8-9) , calcination temperature at 400oC for two hours

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Publication Date
Fri Jan 01 2010
Journal Name
Diala, Journal
Synthesis and characterization of ( L- proline ) amino acid with (Mn+2 , Fe+2 , Co+2 , Zn+2 and Cd+2 )
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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]
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Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
On Fully (m,n)-stable modules relative to an ideal A of
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Let R be a commutative ring with non-zero identity element. For two fixed positive integers m and n. A right R-module M is called fully (m,n) -stable relative to ideal A of , if for each n-generated submodule of Mm and R-homomorphism . In this paper we give some characterization theorems and properties of fully (m,n) -stable modules relative to an ideal A of . which generalize the results of fully stable modules relative to an ideal A of R.

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Publication Date
Wed Dec 31 2025
Journal Name
International Journal Of Economics And Finance Studies
GLOBAL GREEN FINANCE AS A CATALYST FOR ECONOMIC AND ENVIRONMENTAL SUSTAINABILITY WITH REFERENCE TO IRAQ'S AGRICULTURAL SMES
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This research aims to examine the role of global green finance as a critical driver of both economic and environmental sustainability within small and medium-sized agricultural enterprises (SMEs) in Iraq. Utilizing a convergent mixed-methods framework, the study integrates qualitative interviews with key stakeholders and a quantitative survey of 300 agricultural SMEs to assess the barriers, enablers, and institutional conditions influencing the adoption of green finance. The findings indicate that, despite growing awareness and substantial latent demand for sustainability-linked investments, adoption is significantly constrained by institutional fragmentation, regulatory ambiguity, and resource limitations at the firm level. Grounded in Ins

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