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Arjunan V.,Arignar Anna Government Arts and Science College | Marchewka M.K.,Institute of Low Temperature And Structure Research | Raj A.,Kanchi Mamunivar Center for Post Graduate Studies | Yang H.,Shanghai Normal University | Mohan S.,University of the Humanities
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

Melaminium glutarate monohydrate has been synthesised and FTIR and FT-Raman spectral investigations are carried out. The molecular geometry and vibrational frequencies of melaminium glutarate monohydrate in the ground state have been determined by using B3LYP method with 6-31++G**, 6-31++G and cc-pVDZ basis sets. The stability of the system, inter molecular hydrogen bonding and the electron donor-acceptor interactions of the complex have been investigated by using natural bonding orbital analysis. It reveals that the N-H⋯O and O-H⋯O intermolecular interactions significantly influence crystal packing of this molecular complex. The glutarate anion forms hydrogen bonds to the melaminium cation as the proton donor of the type N-H⋯O with a distance (N⋯O) = 2.51 Å. It is also linked by other hydrogen bonds to the water molecule of the type O-H⋯O with (O⋯O) = 2.82 Å and to the amino (NH2) group of melaminium cation of the type N-H⋯O with (N⋯O) = 2.82 Å as the proton acceptor. The electrostatic potential of the complex is in the range +1.892e × 10-2 to -1.892e × 10-2. The limits of total electron density of the complex is +6.679e × 10-2 to -6.679e × 10-2. © 2014 Elsevier B.V. All rights reserved. Source


Arjunan V.,Arignar Anna Government Arts and Science College | Anitha R.,Kanchi Mamunivar Center for Post Graduate Studies | Marchewka M.K.,Institute of Low Temperature And Structure Research | Mohan S.,University of the Humanities | Yang H.,Shanghai Normal University
Journal of Molecular Structure | Year: 2015

The Fourier transform infrared (FTIR) and FT-Raman spectra of cis-2-methoxycinnamic acid have been measured in the range 4000-400 and 4000-100 cm-1, respectively. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constrains using the DFT/B3LYP method utilising 6-311++G and cc-pVTZ basis sets. The thermodynamic stability and chemical reactivity descriptors of the molecule have been determined. The exact environment of C and H of the molecule has been analysed by NMR spectroscopies through 1H and 13C NMR chemical shifts of the molecule. The energies of the frontier molecular orbitals have also been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. The vibrational frequencies which were determined experimentally are compared with those obtained theoretically from density functional theory (DFT) gradient calculations employing the B3LYP/6-311++G and cc-pVTZ methods. © 2014 Elsevier Ltd. All rights reserved. Source


Ayeshamariam A.,Khadir Mohideen College | Kashif M.,University Malaysia Perlis | Sankaracharyulu M.G.V.,Arignar Anna Government Arts and Science College | Swaminathan V.,Nanyang Technological University | And 2 more authors.
International Journal of Nanoelectronics and Materials | Year: 2016

Development of disease treatment and preventive measures to avoid any dangerous outbreak of epidemic proportions are important. Modern methods of detection and treatment include tissue culture, nanotechnology, radiation, and laser technology. We report the synthesis of nanocrystalline materials by combustion method with the use of Aloe vera extract powder. Addition of ZnO changes the structural and optical properties of A. vera. The as-prepared nanocrystalline ZnO (ZnO + A. vera) powders were characterized using XRD, TEM, and SEM. Antibacterial and antifungal tests show that ZnO nanoparticles mixed with A. vera are effective in inhibiting bacterial growth. © 2015, Universiti Malaysia Perlis. All rights reserved. Source


Arjunan V.,Arignar Anna Government Arts and Science College | Thirunarayanan S.,Bharathiar University | Durga Devi G.,Bharathiar University | Mohan S.,University of the Humanities
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(d,p) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated. © 2015 Elsevier B.V. All rights reserved. Source


Rajasekapandiyan M.,Arignar Anna Government Arts and Science College
Toxicology Mechanisms and Methods | Year: 2015

This study was aimed to evaluate the preventive role of phytic acid on lysosomal enzymes in isoproterenol (ISO)-induced myocardial infarction (MI) in male Wistar rats. Rats subcutaneously injected with ISO (85mg/kg) at an interval of 24h for two days showed a significant increase in the activities of lysosomal enzymes (glucuronidase, N-acetyl glucosaminidase, galactosidase, cathepsin-B and cathepsin-D) were increased significantly in serum and the heart of ISO-induced rats, but the activities of glucuronidase and cathepsin-D were decreased significantly in the lysosomal fraction of the heart. Pretreatment with phytic acid (25 and 50mg/kg) daily for a period of 56d positively altered activities of lysosomal hydrolases in ISO-induced rats. Thus, phytic acid possesses a cardioprotective effect in ISO-induced MI in rats. © 2015 Informa Healthcare USA, Inc. All rights reserved: reproduction in whole or part not permitted. Source

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