Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

Journal of Ionic Liquids, Год журнала: 2022, Номер 2(1), С. 100030 - 100030

Опубликована: Апрель 11, 2022

Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in green transition technologies such as catalysis, electrochemistry, and photovoltaic. The investigation of structural stability, reactivity, topological analysis, thermodynamics 4-methylpridine (4-picoline) based ILs is carried out using an advanced computational electronic structure theory technique on first principle density functional (DFT). were modeled the interaction ion (cation) with borate, nitrate, phosphate, carbonate, sulfate anions which been chemically symbolized respectively follows: [PMHP]+[HBO3]−, [PMHP]+[HNO3]−, [PMPH]+[HPO3]−, [PHMP]+[HCO3]−, [PHMPM]+[HSO4]−. energy difference between HOMO - LUMO studied compounds found show a general decreasing trend order: [PMHP][H2BO3] > [PMHP][NO3]> [PMPH][H2PO3]> [PHMP][HCO3]> [PHMPM][HSO4] borate ([PMHP][H2BO3]) ([PHMPM][HSO4]) having relatively highest least gap 6.30 4.14 eV respectively. Strong energies 329.50 kca/mol, 114.41 kcal/mol, 107.12 98.19 kcal/mol 87.86 involving bonding, anti – bonding lone pair orbitals associated obtained trend: [PMHP][HSO4] [PMHP][HCO3] [PMPH][H2BO3] [PHMP][NO3] [PHMPM][H2PO3]. intermolecular hydrogen bond (H-bond) analysis cation pairs from quantum atoms-in-molecules (QTAIM) reveals strong, weak, electrostatic bonds. [PMPH]+[HSO4]− was observed possess binding -20.06 same way decomposition (EDA) strong orbital [PMPH][HSO4] increase four O-atoms anion, thermodynamic results indicates that syntheses are exothermic spontaneous.

Язык: Английский

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Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

Materials Today Communications, Год журнала: 2022, Номер 32, С. 103946 - 103946

Опубликована: Июль 6, 2022

Язык: Английский

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Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Journal of Photochemistry and Photobiology, Год журнала: 2022, Номер 10, С. 100116 - 100116

Опубликована: Март 10, 2022

This research work focuses on the synthesis, spectroscopic characterization, DFT studies, and in silico molecular docking of two azo compounds; (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalen-2-yl hydrogen sulfite (compound A) (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-3-((4-formylphenyl)diazenyl)-4-hydroxynaphthalen-2-yl D) to determine their application as chemotherapeutic drug for treatment malignant glioblastoma multiforme (GBM). The experimental theoretical vibrational wavenumbers synthesized compounds were compared observed be good agreement. Density functional theory (DFT) at B3LYP/6-311++G(d,p) level was further utilized investigate frontier orbitals, Fukui reactivity functions, excitation energies, natural bond orbital (NBO) analysis investigation bonding interactions studied compounds. binding affinities standard (temozolomide) against four different GBM proteins: 6bft, 6s79, 1Is5, 1z2b investigated using approach. Compound A displayed highest relative -8.7 -8.6 with 6s79 1Is5 proteins respectively compound D affinity -7.6. Both showed little no interaction protein but 6s76 are relatively higher than those drug. Pharmacological studies also that both exhibit solubility water resulting lipophilicity. With obtained results, it is safe say derivatives could considered a potential or precursor synthesis other pharmaceutical products.

Язык: Английский

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Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

ACS Omega, Год журнала: 2022, Номер 7(16), С. 13704 - 13720

Опубликована: Апрель 15, 2022

The application of plain cycloalkanes and heterocyclic derivatives in the synthesis valuable natural products pharmacologically active intermediates has increased tremendously recent times with much attention being paid to lower cycloalkane members. structural molecular properties higher seven-membered nonaromatic are less known despite their stable nature vast application; thus, an insight into electronic is still needed. Appropriate quantum chemical calculations utilizing ab initio (MP2) method, meta-hybrid (M06-2X) functional, long-range-separated functionals (ωB97XD) have been utilized this work investigate reactivity, stability, behavior substituents on cycloheptane (CHP) its derivatives: azepane, oxepane, thiepane, fluorocycloheptane (FCHP), bromocycloheptane (BrCHP), chlorocycloheptane (ClCHP). Molecular global reactivity descriptors such as Fukui function, frontier orbitals (FMOs), electrostatic potential were computed compared results two population methods CHELPG Atomic Dipole Corrected Hirshfeld Charges (ADCH) equally scrutinize charge distribution molecules. susceptibility intramolecular interactions between ring revealed by bond orbital analysis weak independent gradient model (IGM). Other atomic density states, intrinsic strength index (IBSI), dipole moments considered. It acclaimed that strain effect a major determinant energy balance cyclic molecules; energies validation spectroscopic specificities reference X-ray crystallographic data also

Язык: Английский

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Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment

Chemical Physics Impact, Год журнала: 2022, Номер 4, С. 100076 - 100076

Опубликована: Май 14, 2022

This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) determine their suitability for the formulation of drugs treatment sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly referred as sickness. The synthesized azo dyes have been spectroscopically analyzed using UV–vis FT-IR techniques along with detailed functional groups comparison through vibrational assignment. All theoretical computation was carried out within framework density theory (DFT) at B3LYP/ 6–311++G(d) method molecular properties such frontier orbital (FMO), natural bond (NBO), nonlinear optics (NLO), condensed fukui function, Total state (TDOS) evaluated. results HOMO-LUMO energy analysis indicate that CMP4 possesses largest gap 3.327 eV compared rest has highest stability. For NBO analysis, CMP1 showed its stabilization 1243.14 kcal/mol, CMP2 47,120.45 694.91 9471.63 kcal/mol. NLO shows dipole moment 10.59D lowest 2.5435D. ligands exhibited higher binding affinities 3ick 5qq5 which suggest formation stable complex this protein standard drug. Therefore, electronic structure docking investigation indicates unique reactivity bioactivity towards disease cruzi.

Язык: Английский

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Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Journal of the Indian Chemical Society, Год журнала: 2022, Номер 99(7), С. 100500 - 100500

Опубликована: Апрель 30, 2022

Язык: Английский

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Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation

Journal of the Indian Chemical Society, Год журнала: 2022, Номер 99(7), С. 100524 - 100524

Опубликована: Май 15, 2022

Язык: Английский

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Synthesis, structural characterizations, in vitro biological evaluation and computational investigations of pyrazole derivatives as potential antidiabetic and antioxidant agents

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Янв. 15, 2024

Abstract In this study, a two pyrazole derivatives; 2-(5-methyl-1H-pyrazole-3-carbonyl)-N-phenylhydrazine-1-carboxamide ( Pyz-1 ) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol Pyz-2 were synthesized characterized by 13 C-NMR, 1 H-NMR, FT-IR, mass spectrometry. A complete molecular structures optimization, electronic thermodynamic properties of in gas phase aqueous solution predicted using hybrid B3LYP method with the 6-311++G** basis sets. evaluated vitro for their anti-diabetic, antioxidant xanthine oxidase inhibition activities. For anti-diabetic activity, showed potent α-glucosidase α-amylase IC 50 values 75.62 ± 0.56, 95.85 0.92 119.3 0.75, 120.2 0.68 µM, respectively, compared to Acarbose (IC 50(α-glucosidase) = 72.58 50(α-amylase) 115.6 0.574 µM). assay, exhibited remarkable inhibitory ability 24.32 0.78 10.75 0.54 respectively. The result activities that title compounds have considerable radical scavenger abilities. addition, docking simulation was used determine binding modes energies between enzymes.

Язык: Английский

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Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory

Materials Chemistry and Physics, Год журнала: 2021, Номер 278, С. 125518 - 125518

Опубликована: Дек. 10, 2021

Язык: Английский

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Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

Computational and Theoretical Chemistry, Год журнала: 2022, Номер 1215, С. 113826 - 113826

Опубликована: Июль 20, 2022

Язык: Английский

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