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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Wed Oct 01 2025
Journal Name
Journal Of Environmental Management
Induced electro-fenton process with a new electrochemical reactor design for tetracycline degradation
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Publication Date
Mon Oct 03 2022
Journal Name
International Journal Of Interactive Mobile Technologies (ijim)
A New Feature-Based Method for Similarity Measurement under the Linux Operating System
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This paper presents a new algorithm in an important research field which is the semantic word similarity estimation. A new feature-based algorithm is proposed for measuring the word semantic similarity for the Arabic language. It is a highly systematic language where its words exhibit elegant and rigorous logic. The score of sematic similarity between two Arabic words is calculated as a function of their common and total taxonomical features. An Arabic knowledge source is employed for extracting the taxonomical features as a set of all concepts that subsumed the concepts containing the compared words. The previously developed Arabic word benchmark datasets are used for optimizing and evaluating the proposed algorithm. In this paper,

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Publication Date
Mon Dec 25 2017
Journal Name
Al-khwarizmi Engineering Journal
A new Cumulative Damage Model for Fatigue Life Prediction under Shot Peening Treatment
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 Abstract

In this paper, fatigue damage accumulation were studied using many methods i.e.Corton-Dalon (CD),Corton-Dalon-Marsh(CDM), new non-linear model and experimental method. The prediction of fatigue lifetimes based on the two classical methods, Corton-Dalon (CD)andCorton-Dalon-Marsh (CDM), are uneconomic and non-conservative respectively. However satisfactory predictions were obtained by applying the proposed non-linear model (present model) for medium carbon steel compared with experimental work. Many shortcomings of the two classical methods are related to their inability to take into account the surface treatment effect as shot peening. It is clear that the new model shows that a much better and cons

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Publication Date
Thu Dec 01 2016
Journal Name
Swarm And Evolutionary Computation
A new multi-objective evolutionary framework for community mining in dynamic social networks
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Publication Date
Wed Apr 01 2020
Journal Name
Indian Journal Of Public Health
Green and Efficient Composition and Diagnosis of Pentdentate Schiff Base Donative Metal Complexes: Antimicrobial, Antifungal, Antioxidant Screening and DNA Binding
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Background: Enforcement of sustainable and green chemistry protocols has seen colossal surge in recent times, the development of an effective, eco-friendly, simple and novel methodologies towards the synthesis of valuable synthetic scaffolds and drug intermediates. Recent advances in technology have now a more efficient means of heating reactions that made microwave energy. Efforts to synthesize novel heterocyclic molecules of biological importance are in continuation. Microwave irradiation is well known to promote the synthesis of a variety of organic and inorganic compounds. The aim of current study was to conceivea mild base mediated preparation of novel Schiff base of 2-Acetylpheno with trimethoprim drug (H2TPBD) and its complexes w

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Publication Date
Wed Dec 14 2022
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesis, characterization, theoretical study and biological evaluation of Schiff base and their La(III), Ce(IV) and UO2(II) complexes
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ABSTRACT. A new three metal complexes of La(III), Ce(IV) and UO2(II) ions have been synthesized based on a Schiff base derived from the condensation of L-histidine and anisaldehyde. All prepared compounds were characterized by different spectroscopic techniques and Density-functional theory (DFT) calculations. The complexes were proposed to have an octahedral structure based on the investigated results. The optimized shape, numbering system, and dipole moment vector of Ligand and La, Ce, and UO2 (1:1) chelates were investigated. The Schiff base ligand and complexes exhibit moderate action against all of the bacteria tested, with P. aeruginosa, Klebsiella sp., and E. faecalis respectively being the order of inhibition.  

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Publication Date
Thu Aug 03 2023
Journal Name
Journal Of Kufa For Mathematics And Computer
Category Theory and New Classes of Semi Bornological Group
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Publication Date
Mon Jun 08 2020
Journal Name
Systematic Review Pharmacy
Synthesis and Biological Activity of Some New Thiazolidinone Derivatives
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The compound [G1] was prepared from the reaction of thiosemicarbazide with para-hydroxyphenylmethyl ketone in ethanol as a solvent. Then by sequence reactions prepared [G2] and [G3] compounds. The compound [G4] reaction with ethyl acetoacetoneto synthesized compound [G6] and acetyl acetone to synthesized compound [G5]. Reaction the [G3] with two different types of aldehydes in the present of pipredine to form new alkenes compounds [G7]and [G8].The compound [G3] reacted with hydrazine hydrate to formation[G4] with present the hydrazine hydrade 80% in (10) ml of absolute ethanol. Latter the compound [G4]reacted with different aldehydes with present the glacial acetic acid and the solvent was ethanol to formed the Schiff bases compounds[G9] an

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, and Antimicrobial Evaluation of New Ceftriaxone Derivatives
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The present study was designed to synthesize a number of new Ceftriaxone derivatives by its involvement with a series of different amines, through the chemical derivatization of its 2-aminothiazolyl- group into an amide with chloroacetyl chloride, which on further conjugation with these selected amines will produce compounds with pharmacological effects that may extend the antimicrobial activity of the parent compound depending on the nature of these moieties.

Ceftriaxone was first equipped with a spacer arm (linker) by the action of chloroacetyl chloride in aqueous medium and then further reacted with seven different aliphatic and aromatic amines which resulted in the production of the aimed final target products. The syntheses

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Publication Date
Thu Mar 19 2020
Journal Name
Systematic Review Pharmacy
Synthesis and Biological Activity of Some New Thiazolidinone Derivatives
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The compound [G1] was prepared from the reaction of thiosemicarbazide with para-hydroxyphenylmethyl ketone in ethanol as a solvent. Then by sequence reactions prepared [G2] and [G3] compounds. The compound [G4] reaction with ethyl acetoacetoneto synthesized compound [G6] and acetyl acetone to synthesized compound [G5]. Reaction the [G3] with two different types of aldehydes in the present of pipredine to form new alkenes compounds [G7]and [G8].The compound [G3] reacted with hydrazine hydrate to formation[G4] with present the hydrazine hydrade 80% in (10) ml of absolute ethanol. Latter the compound [G4]reacted with different aldehydes with present the glacial acetic acid and the solvent was ethanol to formed the Schiff bases compounds[G9] an

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