ArticleHeliyon2021
Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives.
Article in Heliyon, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. It has been retracted, and should not be counted. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
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- Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on COACS omega · 2025Article
- Molecular similarity: Theory, applications, and perspectives.Artificial intelligence chemistry · 2024Article
- New flavone-based arylamides as potentialJournal of Taibah University Medical Sciences · 2023Article
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- Deciphering the electrochemical sensing capability of novel GaRSC advances · 2023Article
- Antibacterial Potential of 2-(-(2-Hydroxyphenyl)-methylidene)-amino)nicotinic Acid: Experimental, DFT Studies, and Molecular Docking Approach.Applied biochemistry and biotechnology · 2022Article
- Relationship between the Molecular Geometry and the Radiative Efficiency in Naphthyl-Based Bis-Ortho-Carboranyl Luminophores.Molecules (Basel, Switzerland) · 2022Article
- Theoretical Studies on the Structure and Intramolecular Interactions of Fagopyrins-Natural Photosensitizers ofMolecules (Basel, Switzerland) · 2022Article
- DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione].Molecules (Basel, Switzerland) · 2022Article
- Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study.Heliyon · 2021Article
- Article
Corrections and comments
- Retraction · 2026-01-13Concerns/Issues about Referencing/Attributions · Investigation by Journal/Publisher · Unreliable Results and/or Conclusions ·
- Retracted
Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The aromaticity and CDFT properties of naphthalene and its aza-derivatives were theoretically investigated using density functional theory (DFT) electronic structure method. The reactivity and chemistry of Azanaphthalene (1-AN), 1, 2-diazanaphthalene (1, 2-DAN), 1, 3-diazanaphthalene (1, 3-DAN), 1, 4-diazanaphthalene (1,4-DAN), 1, 5-diazanaphthalene (1, 5-DAN), 1, 6-diazanaphthalene (1, 6-DAN), 1, 7-diazanaphthalene (1,7-DAN) and 1, 8-diazanaphthalene (1, 8-DAN) were thoroughly explored and predicted focusing more on the fuzzy atomic space analysis, quantum chemical descriptors (CDFT), natural bond orbital (NBO), and structural electronic properties. The CDFT is focused on predicting the condensed Fukui function and dual descriptors along with condensed local electrophilicity and nucleophilicity investigation. From the aromaticity computational study, 1,7-DAN gave PDI, FLU, FLU-
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