ArticleHeliyon2020
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies.
Article in Heliyon, 2020. 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 It has been retracted, and should not be counted.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 17 papers.
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Who cites it
17 citing papers in PubMed.
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- Aluminum-derived nanotubes for lung cancer detection: a DFT inquisition.Scientific reports · 2025Article
- Density functional theory for nanomaterials: structural and spectroscopic applications-a review.Journal of molecular modeling · 2025Review
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- Chromatographic and spectroscopic methods for the detection of cocoa butter in cocoa and its derivatives: A review.Heliyon · 2024Review
- Infrared Spectroscopy of Neutral and Cationic Benzonitrile-Methanol Binary Clusters in Supersonic Jets.Molecules (Basel, Switzerland) · 2024Article
- Design, Synthesis, Antiproliferative Actions, and DFT Studies of New Bis-Pyrazoline Derivatives as Dual EGFR/BRAFInternational journal of molecular sciences · 2023Article
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- Comparative Assessment of Docking Programs for Docking and Virtual Screening of Ribosomal Oxazolidinone Antibacterial Agents.Antibiotics (Basel, Switzerland) · 2023Article
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- Novel Styrene-Based Polyamine Sorbent for Efficient Selective Separation of Molybdenum.ACS omega · 2022Article
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- Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone.ACS omega · 2021Article
Corrections and comments
- Retraction · 2025-12-22Concerns/Issues about Data · Investigation by Journal/Publisher · Objections by Author(s) · Unreliable Results and/or Conclusions ·
- Retracted
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6-311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.
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