Molecular Electrostatic Potentials

Synthesis, antibacterial and computational studies of Halo Chalcone hybrids from 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)ethan-1-one

The present study explores a detailed comprehensive study on the computational, antibacterial and antifungal studies of pyrazoline derivatives. Four chalcones and corresponding 5-aryl-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazoles were synthesized in PEG-400 and the structure of the pyrazolines were affirmed by IR, 1H NMR, and 13C NMR spectral techniques. The PEG-400 mediated synthesis of pyrazoline derivatives is effective, eco-friendly, and straightforward. The molecular structure, optimized geometrical parameters, UV and vibrational assignments were established by the density functional theory (DFT); the Becke-3-Lee-Yang-Parr (B3LYP) functional with 6-311++G(d,p) basis set. The absorption energies, excitation energy, oscillator strength, and transitions of four pyrazolines were computed using time-dependent density functional theory (TD-DFT) at B3LYP/6-311++G(d,p) level of theory for B3LYP/6-311++G(d,p) optimized geometries. The FMO study affirms that the molecule FPMP has the lowest bandgap with maximum charge transfer. A good correlation between theoretical and experimental UV and vibrational findings was obtained. Various global descriptors like were electronegativity, absolute hardness, global softness, global electrophilicity, chemical potential, and the maximum number of electrons transferred (Nmax) were calculated. The phenyl ring attached to nitrogen is likely to react with electrophiles, as shown in a molecular electrostatic potential surface analysis. The antibacterial screening was performed against two Gram-positive bacterial strains namely S. aureus and B. subtilis and two Gram-negative bacterial strains namely E. coli and P. vulgaris. On the other hand, the antifungal evaluation of the synthesized pyrazoline derivatives was carried out against two fungal strains namely A. niger and C. albicans.

PEG-400 mediated synthesis, computational, antibacterial and antifungal studies of fluorinated pyrazolines

The single crystal of synthesized (2E)-3-(2, 6-dichlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one is characterized by FT-IR, UV–visible, 1H NMR, HRMS techniques. The molecular structure was elucidated by using single-crystal X-ray diffraction technique. The title compound crystallizes in the orthorhombic crystal system of P-21 21 21 space group where the unit cell parameters are a = 6.4704 (4) A, b = 12.9304 (8) A, c = 16.7181 (11) A, α = 90°, β = 90°, γ = 90° and Z = 4. The molecular geometry, vibrational frequencies (FT-IR) of title compound have been calculated using the DFT/(B3LYP) method with 6-311++ G (d, p) basis set and compared with the experimental data which shows good agreement. TD-DFT approach is used to compute the UV–visible spectrum. The HOMO–LUMO energy gap, experimentally (4.1096) and theoretically calculated (4.09096) are nearly same. The chemical reactivity parameters have also been studied. The results obtained from the DFT analysis show good agreement with experimental data. The synthesized compound was also screened for antimicrobial activity and it shows moderate antimicrobial activity. (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is prepared and characterize with single crystal diffraction technique. The properties were theoretically and experimentally studied and results show good agreement. Synthesized compound possesses moderate antimicrobial activity against selected pathogens for study.

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Synthesis, spectroscopic characterization, XRD crystal structure, DFT and antimicrobial study of (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one

Hemiindigoids comprise a range of natural and synthetic scaffolds that share the same aromatic hydrocarbon backbone as well as promising biological and optical properties. The encouraging therapeutic potential of these scaffolds has been unraveled by many studies over the past years and uncovered representants with inspiring pharmacophoric features such as the acetylcholinesterase inhibitor donezepil and the tubulin polymerization inhibitor indanocine. In this review, we summarize the last advances in the medicinal potential of hemiindigoids, with a special attention to molecular design, structure-activity relationship, ligand-target interactions, and mechanistic explanations covering their effects. As their strong fluorogenic potential and photoswitch behavior recently started to be highlighted and explored in biology, giving rise to the development of novel fluorescent probes and photopharmacological agents, we also discuss these properties in a medicinal chemistry perspective.

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Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives.

Microwave prompted solvent-free synthesis of new series of heterocyclic tagged 7-arylidene indanone hybrids and their computational, antifungal, antioxidant, and cytotoxicity study.

In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement.  In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.

http://www.ajchem-a.com/article_130816_925426460cc8494910a724ddcf519426.pdf

Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations

The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.

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Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

The ethanol containing vertical storage column is typically a leak proof tank which is used to store the liquid and fine powder. To exploit the storing capability, these columns are generally precise high normally above 27meters with a circular cross section. The task arranged is that the agitator and the vertical pole are necessary to be on the equal podium. Due to this the pole is predisposed to vibrations from the Campaigner. This was needed to optimize the natural frequency of the column. Stiffeners /Support are fond of to the column plate to reinforce the column counter to pressure force, to minimize the vibrations of the plate and to become rigid plate against buckling. Stiffeners must be set apart at some suitable positioning so that plate stress is low than permissible stress. If column panel tallness or breadth is less than acceptable plate span then according to assumption column doesn’t requires stiffeners/support. Though if column lifted or handles in one piece then, some stiffening may be required to keep column shape. Rise the stiffness by growing stiffeners/supports leads to load increase so no actual variance in rate of recurrence. By reducing mass of column and that can be possible only by selecting proper material. The objective of entire effort is to design of the vertical column in such a way that the natural frequency of the column can be optimized. As number of supports (horizontal) are increasing the natural frequency of column is also increasing, but at same time weight is also increased. So in order to optimize design the weight of column provided by support must be reduced. After optimize the structure of support and carrying out pre stressed modal analysis the targeted natural frequencies (>16 Hz) is obtained in the structure.

Synthesis, Spectroscopic Characterization, Quantum Chemical Study and Antimicrobial Study of (2e) -3-(2, 6-Dichlorophenyl) -1-(4-Fluoro) -Prop-2-En-1-One

Sunil L. Dhonnar

Papers

Microwave prompted solvent-free synthesis of new series of heterocyclic tagged 7-arylidene indanone hybrids and their computational, antifungal, antioxidant, and cytotoxicity study.

Synthesis, spectroscopic characterization, XRD crystal structure, DFT and antimicrobial study of (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one

Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations

Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

Synthesis, Spectroscopic Characterization, Quantum Chemical Study and Antimicrobial Study of (2e) -3-(2, 6-Dichlorophenyl) -1-(4-Fluoro) -Prop-2-En-1-One