DFT computational insights into structural, electronic and spectroscopic parameters of 2-(2-Hydrazineyl)thiazole derivatives: a concise theoretical and experimental approach

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

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

Synthesis, Computational, Antibacterial and Antifungal Investigation of Two Tri-Fluorinated Chalcones of 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)ethan-1-one

Zinc oxide is known as multifaceted material due to its special physical and chemical properties. Present research deals with the fabrication of undopedZnO, 1.5% Fe3+ doped ZnO, and 1.5% Ni2+ doped ZnOnanoparticles by low-cost co-precipitation method. These prepared materials were utilized to prepare thick film sensorsby employing a screen printing technique.The structuralconfirmations of these materials wereperformed by various nano-characterization techniques. The structural properties were investigated by XRD to confirm the nanoscaleZnO as well as the average crystal dimensions. The surface morphological properties of undoped and modified ZnO wereanalyzedby SEM and TEM methods. The average volume pores over prepared materials and surface area were concluded from the N2 adsorption-desorption experiment (BET analysis). The Fe3+ doped ZnO has the highest surface area among all the prepared sensors i.e. 23.55 m²/g. The Fe3+ doped ZnO and Ni2+ZnOnanomaterials were observed to show declined band gaps in comparison to the undoped ZnO material. All the prepared sensors were employed for the gas sensing study of gases like NH3, LPG, formaldehyde vapors, toluene vapors, CO, CO2, and NO2. The CO2 and NH3vapors found to be very sensitive towards Fe3+ doped ZnO with 76.62% and 76.58% sensitivity respectively. TheNi2+ doped ZnO sensor sensitivity for CO2 and NH3was recorded as71.20% and 70.23% respectively. The LPG, CH2O, and toluene vapors' sensitivity was also studied for the modified ZnO sensor. Besides, modified ZnO utilized as a relative humidity sensor with an RH variation of 10-90%. The impedance versus humidity curves recorded for all sensors.The Fe3+ doped ZnOnanomaterial at 10Hz was found to be an effective humidity sensor. Theresponse and recovery were found to be very rapid in Fe3+ doped ZnO for NH3, CO2, NO2, and LPGvapors.

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Transition Metals Ni2+, Fe3+ Incorporated Modified Zno Thick Film Sensors to Monitor the Environmental and Industrial Pollutant Gases

In the present examination, four new compounds of (E)-7-(arylidene)-indanone skeleton have been synthesised using a grindstone chemistry approach; environmentally viable protocol. For a detailed mo...

Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploration

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

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

Sandip S. Pathade

Papers

Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploration

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