Nutan. V. Sadgir

Bio: Nutan. V. Sadgir is an academic researcher from Commerce College, Jaipur. The author has contributed to research in topics: Chemistry & Molecular orbital. The author has an hindex of 2, co-authored 5 publications receiving 10 citations.

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

Abstract: 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.

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

Abstract: 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.

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

Abstract: 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.

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

Abstract: 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, Antibacterial, Antifungal and Computational Study of (E)-4-(3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile

Abstract: In the present work, synthesis, antibacterial, antifungal and computational study of synthesized (E)-4-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile (DHDOBN) chalcone derivative were explored. The computational study of the DHDOBN was performed using density functional theory (DFT) with B3LYP functional with 6-31G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectral investigation of the DHDOBN was reported using TD-DFT/B3LYP/6-31G(d,p) and B3LYP/6-31G(d,p) levels, respectively. The computed UV-Vis and FT-IR absorption spectral properties accord well with the outcomes of the experiments. The formation of the charge separation state as a result of the successful migration of electrons from the donor to acceptor unit through the π-bridge was confirmed by the analysis of electronic properties, including the frontier molecular orbitals (FMOs) analysis, molecular electrostatic surface potential, hole density distribution (HDD), and electron density distribution (EDD) map. HOMO and LUMO energy values were used to compute the ionisation potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential of the titled compound. The examined compound's significant DFT features were compared with those of other compounds that have been previously reported. In compound DHDOBN strong electron-withdrawing –CN group is present at the para position which causes the titled compound to be thermodynamically more reactive. The small EHOMO and ELUMO energy gap due to cyano group makes it soft and more polarizable molecule than the rest of the compared compounds. The DHDOBN compound was tested for antibacterial activity against two Gram-negative bacterial strains namely E. coli and P. Vulgaris and two Gram-positive bacterial strains namely S. aureus and B. subtilis, whereas fungal inhibitory action was tested against A. Niger and Candida albicans. The DHDOBN compound was revealed to show significant antibacterial and antifungal potential.

Molecular Structure, Electronic, Chemical and Spectroscopic (UV-Visible and IR) Studies of 5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole: Combined DFT and Experimental Exploration

Abstract: The current examination deals with a detailed investigation on the computational study of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl4,5-dihydro-1H-pyrazole (CPMPP) by using density functional theory (DFT). CPMPP is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, and 13C NMR spectroscopic methods. The molecular structure, optimized geometrical parameters, and vibrational assignments have been established employing the DFT method, the B3LYP method, and the 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis and various global reactivity parameters are also discussed for the better comprehension of the chemical reactivity. Theoretical and Experimental; UV-Visible analysis is compared and a good deal of agreement is found. Experimental vibrational frequencies were compared with the theoretical IR spectrum to mark the correct vibrational assignments. Molecular electrostatic surface potential (MESP) and Mulliken atomic charges are computed at the same level of theory to locate the charge density. Absorption energies, excitation energy, oscillator strength, and transitions have been computed at TD-B3LYP/6311++G (d,p) level of theory for B3LYP/6-311++G (d,p) optimized geometry. Material Science Research India www.materialsciencejournal.org ISSN: 0973-3469, Vol.17, (Special Issue) 2020, Pg. 27-40 CONTACT Thansing B. Pawar Pawartbpawar03@gmail.com Department of Chemistry, Loknete Vyankatrao Hiray Arts, Science and Commerce College Panchavati, (Affiliated to SP Pune University) Nashik-422 003, India. © 2020 The Author(s). Published by Oriental Scientific Publishing Company This is an Open Access article licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License Doi: http://dx.doi.org/10.13005/msri.17.special-issue1.05 Article History Received: 21 June 2020 Accepted: 25 July 2020

Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Abstract: Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4methoxyphenyl)prop-2-en-1-one (CPMPP). The synthesis of a CPMPP has been carried out by the reaction of 4-methoxyacetophenone and 4-chlorobenzalehyde in ethanol at 300C under ultrasound irradiation. The structure of a synthesized chalcone is affirmed on the basis of FT-IT, 1H NMR and 13C NMR. The geometry of a CPMPP is optimized by using the density functional theory method at the B3LYP/6-31G(d,p) basis set. The optimized geometrical parameters like bond length and bond angles have been computed. The absorption energies, oscillator strength, and electronic transitions have been derived at the TD-DFT method at the B3LYP/631G(d,p) level of theory for B3LYP/6-31G(d p) optimized geometries. The effect of polarity on the absorption energies is discussed by computing UV-visible results in dichloromethane (DCM). Since theoretically obtained wavenumbers are typically higher than experimental wavenumbers, computed wavenumbers were scaled with a scaling factor, and vibrational assignments were made by comparing experimental wavenumbers to scaled theoretical wavenumbers. Quantum chemical parameters have been determined and examined. Molecular electrostatic potential (MEP) surface plot analysis has been carried out at the same level of theory. Mulliken atomic charge study is also discussed in the present study. CONTACT Rohit S. Shinde chemistry.rss@gmail.com PG Department of Chemistry, Mahatma Gandhi Vidyamandir’s Arts, Science and Commerce College, Manmad, Taluka-Nandgaon, DistrictNashik, India-423104. (Affiliated to Savitribai Phule Pune University, Pune, maharashtra, India. © 2021 The Author(s). Published by Enviro Research Publishers. This is an Open Access article licensed under a Creative Commons license: Attribution 4.0 International (CC-BY). Doi: http://dx.doi.org/10.13005/msri/180110 Article History Received: 23 March 2021 Accepted: 13 April 2021