Showrilu K.,Bharathiyar University |
Rajarajan K.,Rajeswari Vedachalam Government Arts College |
Nizammohideen M.,New College Autonomous
Acta Crystallographica Section E: Structure Reports Online | Year: 2013
The title compound, (NH4)2[Zn(NCS)4]·2C12H24O6·H2O, the result of the reaction of ammonium thiocyanate, 18-crown-6 and zinc(II) chloride in aqueous solution, exhibits an unusual supramolecular structure. The Zn atom, two of the thiocyanate chains and a water molecule, disordered over two positions, lie on a mirror plane. The macrocycle adopts a conformation with approximate D 3d symmetry. The ammonium molecules are contained within the bowl of the macrocycle via extensive N - H⋯O hydrogen bonds and the complex molecules are linked via N - H⋯S hydrogen bonds, forming chains along the c-axis direction. The macrocycle is disordered over two positions [refined occupancy ratio = 0.666 (8):0.334 (8)]. The S atoms of two isothiocyanate ligands are disordered within and about the mirror plane.
Sarojini K.,Bharathiyar University |
Sarojini K.,SRM University |
Krishnan H.,SRM University |
Kanakam C.C.,SRM University |
Muthu S.,Sri Venkateswara College of Engineering
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2013
The sulfonamide compound, 4-methyl-N-(3-nitrophenyl)benzene sulfonamide (abbreviated as 4M3NPBS) has been synthesized and characterized by FTIR, FT-Raman NMR, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G(d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT, ZINDO methods. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The first order hyperpolarizability (β0) of 4M3NPBS was calculated using B3LYP/6-31G(d,p) method on the basis of finite-field approach. In addition, frontier molecular orbitals and molecular electrostatic potential were carried out by using density functional theory (DFT/B3LYP) 6-31G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occur in the molecule. The thermal stability of the title compound was determined with the aid of thermo gravimetric analysis (TGA) and differential thermal analysis (DTA). © 2013 Elsevier B.V. All rights reserved.
Nandhikumar R.,Bharathiyar University |
Subramani K.,Islamiah College
Research Journal of Pharmaceutical, Biological and Chemical Sciences | Year: 2014
Mikanecic acid diesters from Baylis-Hillman adducts, which on treatment with potassium Iodide led directly to the formation of Mikanecic acid diesters, through Diels-Alder type self-dimerization of 1,3-butadiene-2-carboxylate is reported using with potassium carbonate. The product is obtained in good yield.
Govindasamy C.,Alagappa University |
Kannan R.,Bharathiyar University
Asian Pacific Journal of Tropical Disease | Year: 2012
Mangrove plants are found to have medicinal values and have been used traditionally by local medical practitioners in worldwide. In nature, more than 65 species of mangrove plants, 18 species are found to be widely used by local medical practitioners in many countries like India, Africa, Southeast Asia, South America, Australia etc. Moreover, etanobotanical records regarding medical use of mangrove plants are very limited and very unique. One to its astringent property, tannin is suitable in the treatment of tonsillitis, pharyngeatis, hemorrhoids. slaik eruion and burns. It is taken internally, to diarrohea and intestinal bleeding. The extracts of barks of Bruguiera sexangula are active against two human tumors, sarcoma 180 and lexis lung carcinoma. Tannin is also used as an antidote for metallic, alkaloidal and sylycosidic poisons with which it forms a soluble precipitate. Stigma sterol has been shown to have slight hyper cholesterolinic effect which exerts no effect on heart or liver in unani medicine. © 2012 Asian Pacific Tropical Medicine Press.
Vishnu S.,Bharathiyar University |
Nidamanuri R.R.,Indian Institute of Space Science and Technology |
Bremananth R.,Bond University
Geocarto International | Year: 2013
Imaging spectroscopy is an emerging and versatile technique that finds applications in diverse fields concerned with remote identification, discrimination and mapping of materials. The large amount of spectral data produced by hyperspectral imaging necessitates the development of automated techniques that convert imagery directly into thematic maps. Spectral library search method, a method of choice for organic compound identification by the mass spectroscopy, has caught the attention of researchers as one of the appropriate methods for an efficient exploitation of high quality spectral data available from the hyperspectral imaging systems. Given the apparent increase in the number of papers appearing on the subject as well as the variety of methods proposed, it is reasonable to say that the field of automated interpretation of reflectance spectral data has passed its infancy now gaining important space in the scientific community. We present an overall view of the literature relevant to the development of library search method, the various search algorithms and systems available in the purview for developing an automated hyperspectral data analysis system for material identification. © 2013 Copyright Taylor and Francis Group, LLC.