Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study

Dwivedi, Arvind Kumar; Srivastava, Ambrish Kumar; Bajpai, Abhishek

doi:10.1016/j.saa.2015.04.042

Cited by 19 publications

(5 citation statements)

References 21 publications

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“…The peaks at 1635 cm −1 and 1113 cm −1 are attributed to the stretching vibration of the carbonyl group (C=O) and amide groups due to the reaction of carboxyl groups on the surface of MNPs with amino groups on l -cysteine, which introduces sulfhydryl groups from l -cysteine to MNPs for adsorption of AuNPs [30]. The presence of histamine can be demonstrated by the C=C stretching mode and C−H out-of-plane bending mode, which appeared at 1456.9 cm −1 and 875 cm −1 , respectively [31,32]. The peaks at 2853 cm −1 and 2923 cm −1 are from the stretching vibration of −CH 2 − and −CH 3 .…”

Section: Resultsmentioning

confidence: 99%

Carbon Dots-Modified Nanoporous Membrane and Fe3O4@Au Magnet Nanocomposites-Based FRET Assay for Ultrasensitive Histamine Detection

Mao

2019

Molecules

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Histamine can be formed by enzymatic decarbonylation of histidine, which is an important indicator of seafood quality. A rapid and sensitive assay method is necessary for histamine monitoring. A fluorescence resonance energy transfer (FRET) assay system based on a carbon dot (CD)-modified nanoporous alumina membrane and Fe3O4@Au magnet nanocomposites has been developed for histamine detection in mackerel fish. CDs immobilized on nanoporous alumina membranes were used as donors, which provided a fluorescence sensing substrate for histamine detection. Fe3O4@Au magnet nanocomposites can not only act as acceptors, but also concentrate histamine from fish samples to increase detection sensitivity. Histamine was detected by the fluorescence signal changes of CDs capturing histamine by an immune reaction. The fluorescence signals of CDs were quenched by Fe3O4@Au magnet nanocomposites via the FRET mechanism. With an increase of histamine, the fluorescence intensity decreased. By recording fluorescence spectra and calculating intensity change, histamine concentration can be determined with a limit of detection (LOD) of 70 pM. This assay system can be successfully applied for histamine determination in mackerel fish to monitor the fish spoilage process in different storage conditions. It shows the potential applications of CDs-modified nanoporous alumina membranes and Fe3O4@Au magnet nanocomposites-based biosensors in the food safety area.

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Section: Resultsmentioning

confidence: 99%

Carbon Dots-Modified Nanoporous Membrane and Fe3O4@Au Magnet Nanocomposites-Based FRET Assay for Ultrasensitive Histamine Detection

Mao

2019

Molecules

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“…MEPS is widely used as a reactivity map to understand the hydrogen bonding interactions on organic molecules as well as electrophilic and nucleophilic reactions. Some of the molecule with negative electrostatic potential is sensitive to electrophilic attacks (Dwivedi et al, 2015;Srivastava et al, 2015).Different values of the electrostatic potential on the surface are shown in different colors (blue to red). The strongest attraction is represented by the positive (blue color) region, while the strongest repulsion is represented by the negative (red color) region.…”

Section: Molecular Electrostatic Potential Surface (Meps)mentioning

confidence: 99%

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

Çiftci

Ata

Yıldıko

et al. 2020

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Nuclear magnetic resonance, vibrational, structural and electronic properties for 4isopropyl-N, N-Bis (4-azidophenyl) aniline (IPAPA) were determined by quantum chemical calculations of the DFT method. The results were compared with experimental 1 H-NMR spectral data. Theoretical chemical calculations and experimental values were in harmony. The band gap of HOMO-LUMO indicates that the IPAPA molecule is chemically active and has charge transfer in the monomer. In addition, molecular electrostatic potential (MEPS) maps were drawn to identify the reactive regions of the IPAPA molecule. Hybrid functional B3LYP and hybrid exchange-correlation functional named CAM-B3LYP methods of density functional theory (DFT) were selected as the study method. In both methods, molecular optimization and electronic properties were obtained by using 6-311 ++ G (d, p) base set. In addition, HOMO and LUMO energies have been used to identify spherical reactivity and to determine chemical stability.

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“…These methods, combined with quantum mechanics (QM), molecular mechanics (MM), molecular docking, and others, are very useful for the fundamental understanding of structure-activity relationships in biomolecules and also for applications in drug design and biotechnology. [22] As a part of our on-going research, [23][24][25][26][27] we have reported a complete quantum chemical study on propofol by using combination of DFT/B3LYP theory and 6-311G (d, p) basis set in this work. This DFT study on propofol most likely help researchers to understand some modification in chemical reaction such as oxidation/reduction on poly functional bioactive natural product which generate new binding reactive sites.…”

Section: Introductionmentioning

confidence: 99%

Stability, Spectroscopic Investigation (Experimental and Theoretical), Electronic, and Molecular Docking of Anesthetic Agent: Propofol

Pandey,

Singh

et al. 2024

Macromolecular Symposia

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In this paper, a complete quantum chemical study of propofol molecule has been done by using DFT‐B3LYP/6‐311G (d, p) method. The equilibrium geometry, HOMO–LUMO gap, NBO calculation, and DOS have been studied with the help of density functional theory (DFT) employing 6–311G (d, p) as the basis set. A good correlation is observed between experimental and calculated vibrational frequencies. Its molecular docking with 1B4N receptor shows that propofol can bind and inhibit the receptor enzymes therefore can act as an effective drug. NLO calculation shows that the molecule is good non‐linear optical candidate in future due to its more ICT moment of π–electron. Study shows that title molecule binds well with 1B4N protein.

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Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study

Cited by 19 publications

References 21 publications

Carbon Dots-Modified Nanoporous Membrane and Fe3O4@Au Magnet Nanocomposites-Based FRET Assay for Ultrasensitive Histamine Detection

Carbon Dots-Modified Nanoporous Membrane and Fe3O4@Au Magnet Nanocomposites-Based FRET Assay for Ultrasensitive Histamine Detection

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

Stability, Spectroscopic Investigation (Experimental and Theoretical), Electronic, and Molecular Docking of Anesthetic Agent: Propofol

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