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Murugavel S.,Vellore Institute of Technology | Vetri Velan V.,Vellore Institute of Technology | Kannan D.,University of Madras | Bakthadoss M.,University of Madras | Bakthadoss M.,Pondicherry UniversityPondicherry
Journal of Molecular Structure | Year: 2016

The title compound methyl(2E)-2-{[N-(2-formylphenyl) (4-methylbenzene)sulfonamido]methyl}-3-(4-fluorophenyl) prop-2-enoate (MFMSF) has been synthesized and single crystals were grown by slow evaporation solution growth technique at room temperature. The grown crystals were characterized by FTIR, 1H NMR, 13C NMR, and single crystal X-ray diffraction. In the crystal, molecules are linked by intermolecular C-H...O hydrogen bonds forming a two-dimensional supramolecular network along [110] direction. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G (d,p) basis set in ground state and compared with the experimental data. The entire vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED) by VEDA 4 programme. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, NLO, MEP, Mulliken, thermodynamic properties, HOMO and LUMO energy gap were theoretically predicted. The global chemical reactivity descriptors are calculated for MFMSF and used to predict their relative stability and reactivity. The antibacterial activity of the compound was also tested against various pathogens. The molecular docking studies concede that title compound may exhibit PBP-2X inhibitor activity. © 2015 Elsevier B.V.


Guruprakash K.S.,TRP Engineering College | Siva Sathya S.,Pondicherry UniversityPondicherry
International Journal of Applied Engineering Research | Year: 2015

With the advent of Cloud computing, the cloud has become the major service provider due to its inbuilt flexibilities and very low requirements. Effective usage of cloud can be made possible only when accurate parameters are provided during the configuration phase. But determining the appropriate parameters is not possible when migrating from web to cloud. This paper presents effective mechanisms that can be used to identify the parameter values using the data available from web logs. The framework begins from exploring and cleaning the data and proceeds by providing a simple use case of how attribute values can be extracted from the available data using clustering techniques from several dimensions. The final mapping phase also has several possibilities ranging from manual mapping to usage of machine learning algorithms and several Big Data tools. © Research India Publications.


Subashini K.,Tamil University | Govindarajan R.,Pondicherry UniversityPondicherry | Surendran R.,Pondicherry UniversityPondicherry | Mukund K.,Pondicherry UniversityPondicherry | Periandy S.,Kanchi Mamunivar Center for Post Graduate StudiesPuducherry
Journal of Molecular Structure | Year: 2016

FT-IR (4000–400 cm−1) and FT-Raman (4000–100 cm−1) spectra of (R)-2-Methylamino-1-Phenylethanol have been recorded in solid phase, 1H and 13C NMR in deuterated chloroform (CDCl3) phase and UV spectrum (200–400 nm) in solid phase and in ethanol solution. The different conformers of the compound and their minimum energies were studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers obtained from B3LYP and B3PW91 functionals along with 6-311++G (d, p) basis sets were scaled so as to agree with the experimental values and the scaling factors have been reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure of the molecule was analyzed in parameters like bond length, bond angle and dihedral angles through B3LYP and B3PW91 functionals along with 6-311++G(d,p) basis set. The values of dipole moment (μ), polarizability (α) and hyper polarizability (β) of the molecule were calculated using which, the non-linear optical property of the molecule has been discussed. The observed HOMO-LUMO mappings reveals the different charge transfer possibilities within the molecule. Natural Bond Orbital analysis was computed and possible transitions were correlated with the electronic transitions. Mulliken charges, electrostatic potential charges and natural charges are also predicted. The theoretical 1H and 13C NMR chemical shifts were computed using B3LYP functionals using 6-311++G (2d, p) basis sets. The temperature dependence of the thermodynamic properties; heat capacity, entropy and enthalpy for the title compound were also determined by B3LYP functionals with 6-311++G (d, p) basis set. Molecular docking study shows that the title compound might exhibit inhibitory activity against Bacillus anthracis (3V5O). © 2016 Elsevier B.V.


Kumar S.A.,Pondicherry UniversityPondicherry | Shanmuganantham T.,Pondicherry UniversityPondicherry
Advances in Intelligent Systems and Computing | Year: 2014

In this paper, an implantable CPW-fed double-crossed-type triangular slot antenna mounted over human tissue is proposed for biomedical applications. The proposed antenna covers the ISM band of 2.45 GHz. The radiation parameters such as return loss, VSWR, Z-parameter are analyzed using the method of moments software (IE3D).The proposed antenna has substantial merits like miniaturization, lower return loss, and better impedance matching and high gain over other implanted antennas. © Springer India 2014.


Devi M.A.,Pondicherry UniversityPondicherry | Ravi S.,Pondicherry UniversityPondicherry | Vaishnavi J.,Pondicherry UniversityPondicherry | Punitha S.,Pondicherry UniversityPondicherry
Advances in Intelligent Systems and Computing | Year: 2016

Cervical cancer is a deadly cancer which occurs in women’s of all age group without any pre-symptoms. This cancer can be detected at the earliest by the manual screening of Pap smear test and LCB test which suffers from high false positive rate and cost effectiveness. To overcome this disadvantage an automatic computerised system is used to enhance the efficiency and sensitivity in the detection of cervical cancer. There are three types of tissues in the cervix region of uterus as Columnar Epithelium (CE), Squamous epithelium (SE) and the Aceto white (AW) region. The AW region, when immersed in 5% acetic shows a change of white colour as abnormal cervical cells. In this paper, a bio-inspired model is used for the automatic detection of cervical cancer where a support vector machine is used to classify the squamous cell carcinoma which will produce more accurate results by reducing the false positive rates. © Springer International Publishing AG 2016.


Gupta S.,Indian Institute of Technology BHU Varanasi | Chaudhary P.,Indian Institute of Technology BHU Varanasi | Seva L.,Pondicherry UniversityPondicherry | Sabiah S.,Pondicherry UniversityPondicherry | Kandasamy J.,Indian Institute of Technology BHU Varanasi
RSC Advances | Year: 2015

A bio-based green solvent, lactic acid, is found to be an efficient reaction medium for the catalyst free oxidation of arylboronic acids into phenols with aqueous hydrogen peroxide. Various substituted arylboronic acids have undergone ipso-hydroxylation smoothly at room temperature to provide corresponding phenols in excellent yields. Remarkably, the oxidation susceptible functional groups such as sulphide, ketone, aldehyde and olefin are tolerated under the reaction conditions. Over all, lactic acid showed higher efficiency as a solvent medium when compared with conventional acetic acid. © The Royal Society of Chemistry 2015.


Ashok Kumar S.,Vel Technology University | Navin Sankar J.,Vel Technology University | Dileepan D.,Vel Technology University | Shanmuganantham T.,Pondicherry UniversityPondicherry
Transactions on Electrical and Electronic Materials | Year: 2015

A novel implantable CPW fed Apollian shaped antenna embedded into human tissue is proposed for ISM band biomedical applications. The proposed antenna is made compatible for implantation by embedding it in an alumina ceramic substrate(εr=9.8 and thickness= 0.65 mm). The proposed antenna covers the ISM band of 2.45 GHz. The radiation parameters such as return loss, xy-plane, xz-plane, and yz-plane etc., are measured and analyzed using the agilent vector network analyzer. The proposed antenna has substantial advantages, including low profile, miniaturization ability, lower return loss, better impedance matching, and high gain over conventional implanted antennas. © 2015 KIEEME. All rights reserved.


Rajan S.,Pondicherry UniversityPondicherry | Gazzali P.M.M.,Pondicherry UniversityPondicherry | Chandrasekaran G.,Pondicherry UniversityPondicherry
Journal of Alloys and Compounds | Year: 2016

Polycrystalline BaTiO3 doped with Fe and Mn (Ba1-xFexTi1-yMnyO3) is synthesized using the solid state reaction method. Structural, thermal, electrical and magnetic properties are discussed in the light of phase transitions. Structural studies establish the enhancement of lattice strain and disorderliness even at room temperature upon doping. The suppression of 308 cm-1 mode along with sustenance of Raman bands well above transition temperature is a consequence of the lattice shrinkage associated with increased micro-strain. Subsequently a decrement in ferroelectric to paraelectric phase transition temperature and associated enthalpy changes are also observed for Fe incorporated BaTiO3. The ferroelectric ordering is confirmed using P-E loop measurements. The magnetic studies reveal the prominent antiferromagnetic ordering in the sample. Improved magnetization results in the case of simultaneously substituted compounds over singly doped BaTiO3 due to the concurrent interaction between two magnetic A and B sublattices which is otherwise non magnetic. The present result is the first of its kind to report a Fe-Mn codoped BaTiO3 providing an ambient ferromagnetic and ferroelectric phase without losing the essence of either property. The cogent multiferroic property is need of the hour for enhancing functionalities for voltage driven non volatile multistate memory storage. © 2015 Elsevier B.V. All rights reserved.

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