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5 articles for “NBO”
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Molecular structure, Vibrational spectroscopic, HOMO, LUMO, NBO, and NLO studies of 4-Cyano-2-methoxybenzenesulfonyl chloride
Abstract: The vibrational spectroscopic studies of 4-Cyano-2-methoxybenzenesulfonyl Chloride (4C2MBSC) were carried out. 4C2MBSC and its derivatives present in many biologically active compounds. The spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR spectra) and theoretical methods. The infrared spectrum of this compound was recorded in condensed states. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 9, Issue 2, 2018 · pp. 8–18 Read article
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Ab Initio and Density Functional Theory Studies on D-Serine
Abstract: The Hartee-Fock and density functional method (B3LYP) with 6–311++G (d, p) basis set were employed to study the structural and spectroscopic properties of amino acid D-serine in ground state. The structural and vibrational parameters of amino acid D-serine were obtained using optimised conformer. Using Vibrational Energy Distribution Analysis (VEDA) 4 program and theoretically obtained FTIR and FT-Raman data complete assignment of vibrations and analysis of fundamental modes of the compound …
Published in Research & Reviews : Journal of Physics · Vol. 9, Issue 3, 2020 · pp. 29–45 Read article
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Preparation and Charactrization of lead free piezoelectric ceramic/PVA polymer composites
Abstract: Sodium potassium niobate (Na0.5K0.5 NbO3 ) ceramic was prepared through conventional solid state reaction using AR grade NaNO3, KNO3 and Nb2O5 in stochiometric ratio. Poly vinyl alcohol (PVA) polymer - sodium potassium niobate composite films were prepared by solution casting method by changing the blend ratio of PVA / Na0.5K0.5NbO3. The prepared samples in the form of films were characterized by powder X-ray diffraction. The XRD studies revealed the presence …
Published in Journal of Polymer & Composites · Vol. 6, Issue 1, 2018 · pp. 1–8 Read article
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Research and Industrial Insight: Discrete Mathematics
Abstract: Mazes are in vogue right now, from NBO's West world, to the arrival of the British faction TV arrangement, The Crystal Maze. Be that as it may, labyrinths have been around for centuries and a standout amongst the most acclaimed labyrinths, the Labyrinth home of the Minotaur, assumes a featuring part in Greek mythology.
Published in Research & Reviews: Discrete Mathematical Structures · Vol. 3, Issue 3, 2016 · pp. 20–26 Read article
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Natural Bond Orbital, Bond Order and Frequency based Study of Hydrogen Bond Formation in Different Glycols-Water Complex
Abstract: Natural bond orbital (NBO) analysis, natural atomic orbital (NAO) analysis, Wiberg bond order, vibrational frequency, free energy and enthalpy changes for hydrogen bond formation in different polyethylene glycol + water complex and dipropylene glycol + water complex have been performed by Hatree Fock (HF) method, second order Møller–Plesset perturbation theory (MP2) and Density Functional Theory (DFT) using 6-31++G(d,p) basis set. In order to describe hydrogen bond interaction appropriately, B3LYP DFT-D, …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 4, Issue 1, 2013 · pp. 1–20 Read article