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Author: search.filters.author.Subramanian, ChitraSubject: search.filters.subject.DFT

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    SYNTHESIS, CHARACTERIZATION, THERMAL, THEORETICAL AND ANTIMICROBIAL STUDIES OF SCHIFF BASE LIGAND AND ITS CO(II) AND CU(II) COMPLEXES (Article)
    (Serbian Chemical Society, 2020) Palaniswamy, Radha Venkittapuram; Dhandapani, Mahalakshmi; Suyambulingam, Jonekirubavathy; Subramanian, Chitra
    A Schiff base ligand L was synthesized by condensation of 1,2-diaminoethane with creatinine. The reaction of the ligand with metal chloride salt gives Co(II) and Cu(II) complexes. The synthesized ligand and its metal complexes were characterized by elemental analysis, FT-IR, NMR, UV-Vis, conductivity and magnetic susceptibility measurements as well as thermal analyses. Based on spectral data, tetrahedral geometries have been proposed for the Co(II) and Cu(II) complexes. The molar conductivity data show that the complexes are non-electrolytic in nature. In DFT studies, the geometry of the Schiff base ligand and its Co(II) and Cu(II) complexes were fully optimized using the B3LYP functional together with 6-31g(d,p) and LANL2DZ basis sets. The ligand and its metal complexes were tested against four bacterial species and two fungal species. The results revealed that the metal complexes are more potent against the microbes than the parent ligand.
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    SYNTHESIS, CHARACTERIZATION, THERMAL, THEORETICAL AND ANTIMICROBIAL STUDIES OF SCHIFF BASE LIGAND AND ITS CO(II) AND CU(II) COMPLEXES
    (Journal of the Serbian Chemical Society, 2020) Venkittapuram, Palaniswamy Radha; Dhandapani, Mahalakshmi; Suyambulingam, Jonekirubavathy; Subramanian, Chitra
    A Schiff base ligand L was synthesized by condensation of 1,2-diaminoethane with creatinine. The reaction of the ligand with metal chloride salt gives Co(II) and Cu(II) complexes. The synthesized ligand and its metal complexes were characterized by elemental analysis, FT-IR, NMR, UV–Vis, conductivity and magnetic susceptibility measurements as well as thermal analyses. Based on spectral data, tetrahedral geometries have been proposed forthe Co(II) and Cu(II) complexes. The molar conductivity data show that the complexes are non-electrolytic in nature. In DFT studies, the geometry of the Schiff base ligand and its Co(II) and Cu(II) complexes were fully optimized using the B3LYP functional together with 6-31g(d,p) and LANL2DZ basis sets. The ligand and its metal complexes were tested against four bacterial species and two fungal species. The results revealed that the
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    ANTI-CORROSIVE POTENTIAL OF CYPERUS ROTUNDUS AS A VIABLE CORROSION INHIBITOR FOR MILD STEEL IN SULPHURIC ACID
    (Emerald Publishing Limited, 2020-06-05) Rajan, Anitha; Chan Basha, Nusrath Unnisa; Venkatesan, Hemapriya; Selvaraj, Mohana Roopan; Subramanian, Chitra; Chung, ll-Min; Seung-Hyun, Kim; Prabakaran, Mayakrishnan
    Over the past decade, plant extracts are ultimate green candidatures to substitute the expensive and noxious synthetic corrosion inhibitors. In this regard, this study aims to focus on evaluating anti-corrosion properties of green inhibitor Cyperus rotundus (C. rotundus), a perennial herb found throughout India.