On the Significant Importance of Hg···Cl Spodium Bonding/σ/π-Hole/Noncovalent Interactions and Nanoelectronic/Conductivity Applications in Mercury Complexes: Insights from DFT Spectrum

Crystal Growth & Design, Год журнала: 2024, Номер 24(17), С. 7246 - 7261

Опубликована: Авг. 23, 2024

This work synthesized two Hg complexes (1–2) using a LO-rich ligand (LO-rich = LO-VAN/LET-VAN) in CH3OH and CH3OH/DCM media. Complex 1 is discrete [(HgCl2)3LO-VAN], while 2 the coordination polymer (CP) [HgCl2LET-VAN]n. The were characterized spectroscopy, SCXRD, HRMS, PXRD, SEM-EDX, XPS study. X-ray structure revealed that crystallizes monoclinic space group P21/c built from isolated trinuclear units of [(HgCl2)3LO-VAN]. Similarly, P21/n, having polynuclear Hg(II) center has favorable stereochemical features five-coordinated, creating trigonal (1) square bipyramidal geometries (2). DFT-D3 at B3LYP/LanL2DZ level theory Gaussian 09 was used to explore FMO/MEP/NBO ELF-LOL plot complexes. Hirshfeld surface 2D fingerprint plots analyze H···H, H···O/O···H, H···Cl/Cl···H contacts. FMO energy gap explains complex's conductivity nanoelectronic applications. transfer electronic charge on been explained through NBO. profile demonstrates exceptional complex stability. existence spodium bonding (SpBs)/σ-/π-holes noncovalent interactions investigated by DFT. nature strength Hg···Cl SpBs analyzed QTAIM an NCI plot. findings exhibit weak bond critical points (BCPs), paths, reduced density gradient (RDG) iso-surfaces. MEP demonstrated presence σ-/π-holes atoms, facilitating directional SpB formation. Herein, interaction energies influenced concurrent formation additional such as π-stacking CH···π, O Primarily, research emphasizes importance σ-/π-hole forming mercury self-assembly.

Язык: Английский

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Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from DFT and MD simulation

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1239, С. 114669 - 114669

Опубликована: Май 28, 2024

Язык: Английский

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Investigating the antibacterial potency of Schiff base derivatives as potential agents for urinary tract infection: DFT, solvation, molecular docking and pharmacokinetic studies

Zeitschrift für Physikalische Chemie, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 14, 2024

Abstract Owing to the growing prevalence of uropathogenic Escherichia coli (UPEC) strains that are more recently resistant last-line antibiotic treatments, such as carbapenems and colistin drugs, urinary tract infections (UTIs) a prime example resistance crisis emphasize need for new approaches treat prevent bacterial infections. The antibacterial effect 4-((5-bromo-2-hydroxybenzlidene) amino)-1,5-dimethyl1-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (BDP), Schiff base derivative, was tested against UPEC, bacterium responsible This compound optimized in five phases at ωB97XD/6–311++G(2d,2p) level theory; therefore, density functional theory studies, spectroscopic analysis, molecular docking pharmacokinetic prediction were employed. stability BDP predicted via geometric structural natural bond orbital (NBO) theory, quantum chemical descriptors, spectral studies FT-IR UV‒vis studies. ab initio calculation NBO revealed greater despite solvation effects DMSO, methanol, ethanol, water. claim supported by frontier prediction, where energy gaps 6.60 eV, 7.45 7.43 7.44 eV present gas phase, water, ethanol respectively. results efficacy BDP. 5C5Z + 5VQ5+BDP interactions produced −4.5 −5.4 kcal/mol binding affinities displayed stronger interaction with 5VQ5 than had better activities FOS. Overall, result has shown is potential therapeutic candidate treatment UPEC caused UTIs mitigate challenges associated infections, hence, should be considered promising UTI treatment.

Язык: Английский

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Exploration of the antiviral efficacy of thiophene derivatives targeting human papillomavirus (HPV) and prevention of cancer: A comprehensive computational approach

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Апрель 16, 2024

Abstract Owing to the public health concern of human papillomavirus infection, which is capable progressing into cancer among population today, desperation mitigate cause this infection needed; hence, in research, we unveiled antiviral effects four thiophene derivatives, 2B, 2C, 2D and 2E, against (HPV) via computational DFT molecular docking approaches along with ADMET prediction. Interestingly, compounds showed great stability according conformational assessment, spectroscopic studies (FT-IR UV‒Vis), NBO studies, quantum descriptor analysis. These mostly exhibit LP→ LP, σ*→ σ*, σ transitions, as 2B shows a dominant π*→ π* orbital transition. Their reactivity was observed different studies; for example, HOMO-LUMO DOS results highlighted most reactive, others. The energy gaps were 3.758 eV, 3.750 3.743 3.724 eV 2D, respectively. During process, displayed high binding affinity number amino acids after interacting 1R8H 4GIZ proteins HPV, especially when they interacted protein, 2E-4GIZ complex robust -6.4 kcal/mol. Hence, these show potential HPV are promising candidates novel therapies.

Язык: Английский

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Isolation, Characterization, Antimicrobial Properties, and Theoretical Investigations of a New Isoflavanol from Nigerian Red Propolis for Therapeutic Applications

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139203 - 139203

Опубликована: Июль 17, 2024

Язык: Английский

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