Synthesis and DTF studies of novel aminoimidazodipyridines using 2-(3H-imidazo[4,5-b]pyridin-2-yl)acetonitrile as an efficient key precursor

Darweesh, Ahmed F.; El-Fatah, Nesma A. Abd; Abdel‐Latif, Samir A.; Abdelhamid, Ismail A.; Elwahy, Ahmed H. M.; Salem, Mostafa E.

doi:10.24820/ark.5550190.p011.415

Cited by 19 publications

(12 citation statements)

References 35 publications

(42 reference statements)

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“…CE results in a complex behavior ranging from the microscopic level to the macroscopic level, and only advanced computational studies can provide an accurate understanding [22][23][24]. DFT is the most successful method to simulate ground-state properties of materials, which, meanwhile, provides a well description on molecular orbitals and energy of polymers [25][26][27][28][29][30][31][32]. We use DFT to determine the HOMO-LUMO gap, electron affinity, etc., so as to clarify the CE mechanism of water/polymer interfaces.…”

Section: Introductionmentioning

confidence: 99%

Understanding Contact Electrification at Water/Polymer Interface

et al. 2022

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Contact electrification (CE) involves a complex interplay of physical interactions in realistic material systems. For this reason, scientific consensus on the qualitative and quantitative importance of different physical mechanisms on CE remains a formidable task. The CE mechanism at a water/polymer interface is a crucial challenge owing to the poor understanding of charge transfer at the atomic level. First-principle density functional theory (DFT), used in the present work, proposes a new paradigm to address CE. Our results indicate that CE follows the same trend as the gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of polymers. Electron transfer occurs at the outmost atomic layer of the water/polymer interface and is closely linked to the functional groups and atom locations. When the polymer chains are parallel to the water layer, most electrons are transferred; conversely, if they are perpendicular to each other, the transfer of charges can be ignored. We demonstrate that a decrease in the interface distance between water and the polymer chains leads to CE in quantitative agreement with the electron cloud overlap model. We finally use DFT calculations to predict the properties of CE materials and their potential for triboelectric nanogenerator energy harvesting devices.

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Section: Introductionmentioning

confidence: 99%

Understanding Contact Electrification at Water/Polymer Interface

et al. 2022

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“…In recent times, organometallic complexes are among the most frequently investigated materials for their nonlinear optical properties. [8][9][10][11][12][13][14] The optoelectronic characteristics of these materials are extremely dependent on the d electron configuration and energy levels, which can be easily modulated through the choose of metal ion and oxidation state as well as the ligand environments. Furthermore, organometallic systems can exhibit metal-ligand or ligand-metal charge transfer bands, improving the second order NLO activity of investigated system.…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid

Dege

Tamer

Şimşek

et al. 2022

Applied Organom Chemis

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Novel transition metal-based complexes that may be of value as biological agents and/or nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6-chloropyridine-2-carboxylic acid (LH), were successfully synthesized. The chemical structure of each complex was characterized using Xray diffraction (XRD) method and FT-IR spectroscopy. XRD and FT-IR demonstrated that L ligand coordinate to central metal ions through the donor N and O atoms. By coordinating two H 2 O ligand to Zn (II) ion, a distorted octahedral complex geometry was constructed for 1. As for 2, a distorted trigonal bipyramidal coordination geometry was obtained by a H 2 O ligand coordination to Cu (II) ion. Theoretical studies using B3LYP/6-311++G(d,p)-LanL2DZ were performed to further validate the proposed structures. The molecular docking of 1 to SARS-CoV-2 main protease (PDB: 6LU7) gives a binding energy of À5.24 kcal/mol and inhibition constant of 144.6 μM, demonstrating that 1 is a more promising candidate to biologically active complexes than 2. The firstorder hyperpolarizability (β) parameter for 1 and 2 was calculated as 0.88 Â 10 À30 and 10.40 Â 10 À30 esu, respectively. These β values also demonstrated that 2 exhibits more effective NLO character than 1 due to the electronic configuration and coordination geometry.

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“…The electronegativity (χ), electrophilicity index (ω), softness (S), and hardness (n) are termed DFT quantum chemical descriptors and are calculated using the equations below and the HOMO and LUMO are approximated, based on Koopmans, to be the ionization energy (I) and the electron affinity (A), respectively. [27] I = -EHOMO (1)…”

Section: Frontier Molecular Orbital (Fmo)mentioning

confidence: 99%

Hydrazineylidene‐3‐oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies

Benjamin,

Louis,

Udoikono

et al. 2023

Vietnam Journal of Chemistry

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In this study, two derivatives of hydrazineylidene‐3‐oxopropanal: chlorophenyl (CPHO) and Nitrophenyl (NPHO) substituted hydrazineylidene compounds were synthesized, spectroscopically characterized using (FT‐IR, UV, and NMR), and theoretically modelled as a potential drug for the treatment of antiviral hepatitis (HBV and HCV) using in‐sillico molecular docking approach. Electronic structure investigation based on density functional theory (DFT) at the B3LYP/6‐311++G(d,p) level of theory was conducted for the investigation of the structural, reactivities, and electronic properties of the studied compounds. The FT‐IR analysis in gas, water, ethanol and DMSO indicates a maximum stretching vibrations frequencies of C‐H in NPHO between 3249.38 to 3254.77 cm‐1 and 3236.04 to 3240.66 cm‐1 for CPHO, N‐H for NPHO is 3309.81 to 3336.37 cm‐1, and CPHO is 3330.11 to 3331.18 cm‐1, C=O in NPHO to be 1685.55 to 1705.60 cm‐1, and 1700.31 to 1679.15 cm‐1 for CPHO. The C‐N stretching vibrations in NPHO were 1519.98 to 1562.06 cm‐1 and 1430.05 to 1460.33 cm‐1 for CPHO. The UV‐Vis analysis indicates that NPHO wavelength absorption spectrum showed high excitation energy bands between 369.74 to 440.60 nm and CPHO at 178.95 to 434.08 nm. The highest stabilization energy of NPHO is LP (1) N12 donor and LP*(1) H10 acceptor with a value of 417.54 kcal/mol compared to πC17 ‐ O18 donor and π*C19 ‐ C28 acceptor with a value of 108.33 kcal/mol for CPHO. The molecular binding affinity of CPHO and NPHO had a high mean binding affinity of ‐5.83 and ‐6.05 kcal/mol, compared to the standard antiviral drugs with ‐5.00 kcal/mol. Therefore, the compounds show excellent reactivity based on the electronic structure, spectroscopic characterization and represent a potential antiviral agent treatment for HBV and HCV.

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Synthesis and DTF studies of novel aminoimidazodipyridines using 2-(3H-imidazo[4,5-b]pyridin-2-yl)acetonitrile as an efficient key precursor

Cited by 19 publications

References 35 publications

Understanding Contact Electrification at Water/Polymer Interface

Understanding Contact Electrification at Water/Polymer Interface

Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid

Hydrazineylidene‐3‐oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies

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