Quantum chemical approach for chemiluminescence characteristics of di-substituted luminol derivatives in polar solvents

Sulaiman, Kazeem O.; Onawole, Abdulmujeeb T.; Shuaib, Damola T.; Saleh, Tawfik A.

doi:10.1016/j.molliq.2019.01.110

Cited by 16 publications

(8 citation statements)

References 30 publications

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“…Literaturesurvey, points out that a complete quantum mechanical calculation for the selected title compound has not yet been reported so far. Quantum chemical calculations, and molecular modeling are playing a major role for drug design and research vibrational spectroscopy [ 8 , 9 , 10 , 11 ]. To find the structural information, functional groups, and other quantum level parameters, FT-IR, FT-Raman, NMR,UV-Visspectroscopyusing density functional theory (DFT) approaches are followed.…”

Section: Introductionmentioning

confidence: 99%

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

Rahuman¹,

Muthu²,

Raajaraman

et al. 2020

Heliyon

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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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Section: Introductionmentioning

confidence: 99%

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

Rahuman¹,

Muthu²,

Raajaraman

et al. 2020

Heliyon

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“…e ESP map (Figure 4) denotes the charge distribution highlighting both the electronegative and electropositive regions of the molecule. e ESP decreases in the order of blue, green, yellow, orange, and red where blue denotes the region with the highest electropositivity while red denotes the region with the highest electronegativity [47]. e red region mainly occurs around the hydroxamate moieties especially on the left part of the molecule where three hydroxamate moieties are in close proximity as compared to the other two hydroxamate moieties on the right whose region is between yellow and orange.…”

Section: Electronic Structure Of the Selected Chemicalmentioning

confidence: 99%

Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal

Onawole

Hussein

Nimir

et al. 2021

Journal of Chemistry

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Scale deposition is a pertinent challenge in the oil and gas industry. Scales formed from iron sulfide are one of the troublous scales, particularly pyrite. Moreover, the use of biodegradable environmentally friendly chemicals reduces the cost compared to the conventional removal process. In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. Only one of the chemicals containing a hydroxamate functional group had a good chelating ability with Fe2+. The chelating strength and ecotoxicological properties of this chemical were compared to diethylenetriaminepentaacetic acid (DTPA), an already established iron sulfide scale remover. The new promising chemical surpassed DTPA in being a safer chemical and having a greater binding affinity to Fe2+ upon optimization, hence, a better choice. The presence of oxime (-NHOH) and carbonyl (C=O) moieties in the new chemical showed that the bidentate form of chelation is favored. Moreover, the presence of an intramolecular hydrogen bond enhanced its chelating ability.

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“…Vibrational frequencies were calculated, and the absence of negative values implied true minima and no imaginary frequency present. Gauss View 5.0 [35,36] was used to visualize molecular electrostatic and frontier molecular orbital maps. The Quantum Theory Atom In Molecules (QTAIM) developed by Bader [37] was done on the optimized structures from Gaussian 09 to validate the binding interactions with the aid of Multiwfn program [38].…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Theoretical Studies of a Silica Functionalized Acrylamide for Calcium Scale Inhibition

et al. 2022

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The calcium carbonate (CaCO3) scale is one of the most common oilfield scales and oil and gas production bane. CaCO3 scale can lead to a sudden halt in production or, worst-case scenario, accidents; therefore, CaCO3 scale formation prevention is essential for the oil and gas industry. Scale inhibitors are chemicals that can mitigate this problem. We used two popular theoretical techniques in this study: Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD). The objective was to investigate the inhibitory abilities of mixed oligomers, specifically acrylamide functionalized silica (AM-Silica). DFT studies indicate that Ca2+ does not bind readily to acryl acid and acrylamide; however, it has a good binding affinity with PAM and Silica functionalized PAM. The highest binding affinity occurs in the silica region and not the –CONH functional groups. AIMD calculations corroborate the DFT studies, as observed from the MD trajectory that Ca2+ binds to PAM-Silica by forming bonds with silicon; however, Ca2+ initially forms a bond with silicon in the presence of water molecules. This bonding does not last long, and it subsequently bonds with the oxygen atoms present in the water molecule. PAM-Silica is a suitable calcium scale inhibitor because of its high binding affinity with Ca2+. Theoretical studies (DFT and AIMD) have provided atomic insights on how AM-Silica could be used as an efficient scale inhibitor.

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Quantum chemical approach for chemiluminescence characteristics of di-substituted luminol derivatives in polar solvents

Cited by 16 publications

References 30 publications

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

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

Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal

Theoretical Studies of a Silica Functionalized Acrylamide for Calcium Scale Inhibition

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