☆ 4.6 Article

Synthesis, NMR characterization, DFT and anti-corrosion on carbon steel in 1M HCl of two novel 1,5-benzodiazepines

JOURNAL OF MOLECULAR STRUCTURE (2019)

期刊

JOURNAL OF MOLECULAR STRUCTURE

卷 1182, 期 -, 页码 123-130

出版社

ELSEVIER SCIENCE BV

DOI: 10.1016/j.molstruc.2019.01.037

关键词

1,5-Benzodiazepine; Corrosion inhibition; Carbon steel; Acidic medium; EIS; DFT

类别

Chemistry, Physical

资金

RUDN University Program 5-100

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摘要

Benzodiazepines are known for their variety of applications. Herein, the corrosion inhibition efficiency on carbon steel in 1 M HCl solution in the presence and absence of two synthesized benzodiazepines 4-(2-Oxopropylidene)-1-p ropargyl-1,2,4,5-tetrahydro-3H-1,5-benzod iazepin-2-one (PTB) and 1 -decyl-4(2-oxopropylidene)-1,2,4,5-tetrahyd ro-3H-1,5-benzodiazep ine-2-o ne (DTB) was investigated using potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) methods at various concentrations from 10(-3) to 10(-6) K. The obtained structures were characterized using NMR spectroscopy. Potentiodynamic polarization measurements showed that 1,5-benzodiazepine derivatives act as a mixed type inhibitor. The various parameters of activation determining the kinetic data such as energy, enthalpy and entropy of the inhibitors were evaluated and discussed. The adsorptive behavior of PTB and DTB followed Langmuir-type isotherm. The standard free energies of adsorption were negative due to better inhibition performance. DFT calculations at the B3LYP/6-31 + G (d,p) level of theory in polarizable continuum model reveal that the high inhibition of efficiency of DTB compared with PTB may refer mainly to the easy electron transfer from the former to the carbon steel surface. (C) 2019 Elsevier B.V. All rights reserved.

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Nucleophilic transformation of 3-substituted-6,8-dimethylchromones with phenylhydrazine under various reaction conditions: Theoretical, spectroscopic characterization and in silico ADME studies

Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran

Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Synthesis, spectroscopic characterizations, DFT calculations and molecular docking studies of new quinoline-oxirane/piperidine/morpholine hybrids from quinoline gem-dicyanoepoxide

Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah

Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

A significantly fluorescence-enhanced probe for Al3+based on a new AIEgens Mn-based metal-organic frameworks

Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang

Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

One-pot cocrystallization of mononuclear and 1D cobalt(II) complexes based on flexible triclopyr and 2,2′-bipyridine coligands: Structural analyses, conformation comparison, non-covalent interactions and magnetic properties

Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang

Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Synthesis and characterization of supramolecular assembly probenecid cocrystal

Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang

Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Water soluble spiropyran for Hg2+sensing in water

Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa

Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Preparation and performance of superhydrophobic surfaces with low surface energy modified attapulgite

Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie

Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

One-pot synthesis of ligand-free highly active Pd catalyst supported on NiFe spinel oxide for Suzuki-Miyaura cross-coupling reaction

Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen

Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Design, development and characterization of the Apremilast and Indomethacin coamorphous system

Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra

Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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