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Polycyclic Aromatic Compounds Volume 43, 2023 - Issue 3
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Research Articles

Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate

Merzouk Saidja Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, AlgeriaView further author information
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Ahmed Djafria Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria;b Organic Synthesis Division, Centre de Recherche Scientifique et Technique en Analyses Physico-Chimiques (CRAPC), Tipaza, AlgérieView further author information
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Rachida Rahmania Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria;c Department of Process Engineering, Faculty of Sciences and Technology, Ahmed Zabana University of Relizane, Relizane, AlgeriaORCID Iconhttps://orcid.org/0000-0002-0335-8783View further author information
ORCID Icon,
Nour El Houda Belkafoufa Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, AlgeriaView further author information
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Nourdine Boukabchaa Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria;d Chemistry Department, Faculty of Exact Sciences and Informatic, Hassiba Benbouali University, Chlef, AlgeriaView further author information
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Ayada Djafrie Laboratoire de Synthèse Organique Appliquées (LSOA), Faculté Des Sciences Exactes et Appliquées, Département de Chimie, Université Oran-1, AlgérieView further author information
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Abdelkader Chouaiha Process Engineering Department, Laboratory of Technology and Solid Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, AlgeriaCorrespondence[email protected]
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Pages 2152-2176 | Received 07 Dec 2021, Accepted 01 Feb 2022, Published online: 20 Feb 2022

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Charef Tabti, Abdelmadjid Benmohammed, Nourdine Boukabcha, Necmi Dege, Ahmed Djafri, Fatima Zohra Boudjenane, Abdelkader Chouaih & Ayada Djafri. (2023) Synthesis, Structural Characterization and Theoretical NLO Activity of N-(4-Acetyl-5-(4-(Nitro) Phenyl)-4,5-Dihydro-1,3,4-Thiadiazol-2-yl)-N-Phenyl Acetamide. Polycyclic Aromatic Compounds 43:10, pages 9153-9174.
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N. Elangovan, S. Sowrirajan, Natarajan Arumugam, B. Rajeswari, Shanty Mathew, C. Geetha Priya, B. R. Venkatraman & Sakkarapalayam M. Mahalingam. (2023) Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro-4-(4-Fluoro-1-Isopropyl-2-Methyl-1H-Benzo[d] Imidazol-6-yl) Pyrimidin-2-Amine. Polycyclic Aromatic Compounds 0:0, pages 1-24.
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N. Elangovan, T. Sankar Ganesan, B. Rajeswari, A. Kanagavalli, S. Kokilavani, S. Sowrirajan, S. Chandrasekar & Renjith Thomas. (2023) Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o-Phenylenediamine and Salicylaldehyde. Polycyclic Aromatic Compounds 0:0, pages 1-25.
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Nawel Khelloul, Khaled Toubal, Nourdine Boukabcha, Necmi Dege, Ahmed Djafri, Nour El Houda Belkafouf, Nadia Benhalima, Ayada Djafri, Abdelkader Chouaih & Yusuf Atalay. (2023) 2-thioxo -3N-(2-ethoxyphenyl) -5[4′-methyl -3′N-(2′-ethoxyphenyl) thiazol-2′(3′H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal investigation, Hirshfeld surface analysis, DFT/TD-DFT computational studies and NLO evaluation. Phosphorus, Sulfur, and Silicon and the Related Elements 198:3, pages 199-214.
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Articles from other publishers (2)

Fatima Zohra Boudjenane, Fayssal Triki-Baara, Nourdine Boukabcha, Nour El Houda Belkafouf, Necmi Dege, Merzouk Saidj, Nawel Khelloul, Ayada Djafri & Abdelkader Chouaih. (2023) Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert‑butylimino)-3N’-(4-methoxyphenyl) thiazolidin-4-one. Journal of Molecular Structure 1287, pages 135620.
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Nourdine Boukabcha, Abdelmadjid Benmohammed, Mohammed Hadj Mortada Belhachemi, Meriem Goudjil, Salem Yahiaoui, Youcef Megrouss, Ahmed Djafri, Nawel Khelloul, Zohra Douaa Benyehlou, Ayada Djafri & Abdelkader Chouaih. (2023) Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3‑dione. Journal of Molecular Structure 1285, pages 135492.
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