Vol 27 No 6

Asian Journal of Physics Vol. 27 No 6, (2018), 317-337

Structural, vibrational spectroscopic and molecular docking studies on 1-(Methylamino) anthraquinone

T Valarmathi¹, R Premkumar¹, S Christopher Jeyaseelan¹, A Milton Franklin Benial¹, M A Palafox² and V K Rastogi³

¹PG and Research Department of Physics, NMSSVN College, Madurai-625 019, India.

²Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense, Ciudad Universitaria, Madrid-28040, Spain

³Indian Spectroscopy Scociety, KC-68/1, Old Kavinagar, Ghaziabad-201 002, India

⁴R D Foundation Group of Institutions, Kadrabad, Modinagar-2012 004, India

*e-mail: miltonfranklin@yahoo.com; Phone: +91 9486468945

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The structural, vibrational and electronic spectroscopic analyses were performed for the 1-(Methylamino) anthraquinone (MAAQ) molecule using DFT calculations and validated experimentally. The potential energy surface scan was performed and the most stable molecular structure of the molecule was predicted using DFT/B3LYP method with 6-31G basis set. The optimized molecular structure and harmonic vibrational frequencies were computed by DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The experimental vibrational frequencies were observed using FT-IR and FT-Raman spectra and were assigned to respective modes on the basis of PED calculations using VEDA 4.0 program. The absorption spectrum of the molecule was computed in liquid phase (ethanol) which exhibits л to л* electronic transition and compared with observed UV-Vis spectrum. The ¹H and ¹³C NMR isotropic chemical shifts of the molecule were calculated using Gauge-Invariant-atomic orbital (GIAO) method in DMSO solution and compared with experimental data. Frontier molecular orbitals analysis shows the molecular reactivity, kinetic stability, intramolecular charge transfer and related molecular properties of MAQQ molecule.The molecular electrostatic potential surface of the molecule was simulated and visualized to confirm the reactive site of the MAAQ molecule. The natural bond orbital analysis was performed to evaluate the donor-acceptor interactions within the molecule. Molecular docking studies, confirm that the MAAQ ligand molecule can act as a potential inhibitor against c-Met kinase, which is over expressed in all human organ epithelial cells. © Anita Publications. All rights reserved.

Keywords: 1-(Methylamino) anthraquinone, DFT mrthods, Potential energy distribution, FT-IR spectra, FT- Raman spectra, FT-NMR, UV-Visible, Molecular Docking

Total Refs: 53

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Asian Journal of Physics Vol. 27 No 6, (2018), 339-353

Orientation studies of 2-Furoylglycine on silver nanoparticles using surface enhanced Raman scattering

A. Parameswari¹, R. Premkumar¹, Shamima Hussain², and A. Milton Franklin Benial^1*

¹PG and Research Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu, India.

²UGC-DAE CSR, Kalpakkam Node, Kokilamedu - 603104, India.

*e-mail : miltonfranklin@yahoo.com; Phone : +91 9486468945

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Orientation of 2-Furoylglycine (2FG) on roughned silver nanosurface was studied using density functional theory approach and validated experimentally using surface-enhanced Raman scattering (SERS) technique. The particle size distribution of the 2FG molecule was analyzed by the dynamic light scattering technique. The silver nanoparticles (AgNPs) were synthesized by solution combustion method using carrot juice as reducing agent. The synthesized AgNPs were characterized by powder XRD and high-resolution transmission electron microscopy techniques to cofirm the size and shape of the AgNps. The molecular structure of the 2FG and 2FG-Ag₃ cluster was optimized by the DFT/B3LYP method with cc-pVTZ basis set and DFT/B3PW91 method with LANL2DZ basis set, respectively using Gaussian 09 program. The calculated structural parameters of the 2FG and 2FG-Ag₃ cluster were obtained and compared with the available reported values. The calculated Raman and SERS frequencies were compared with the experimental values and assigned to their respective modes based on potential energy distribution calculation. Frontier molecular orbital analysis was performed for 2FG and 2FG-Ag₃ cluster. The energy band gap value obtained from the FMOs analysis was significantly reduced for 2FG-Ag₃ cluster, which confirms the charge transfer associated with the process of adsorption. The SERS spectral analysis reveals that the 2FG molecule adsorbed as stand-on orientation on the silver surface © Anita Publications. All rights reserved..

Keywords: 2-Furoylglycine; Silver nanoparticles; XRD pattern; Surface-enhanced Raman scattering; Density functional theory (DFT).

Total Refs: 68

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Asian Journal of Physics Vol. 27 No 6, (2018), 355-364

Surface modification induced on pristine multi-walled carbon nanotubes for enhancement of biocompatibility

C M S Anandhi, R Premkumar, and A Milton Franklin Benial

PG and Research Department of Physics,

N M S S V N College, Madurai-625 019, Tamil Nadu, India.

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The surface modification on the pristine multi-walled carbon nanotubes (MWCNTs) was induced by ultrasonication process. The pristine and oxidized MWCNTs were characterized by X-ray diffraction (XRD), ultraviolet-visible (UV-Vis), scanning electron microscopy (SEM) with energy dispersive X-ray (EDX), Fourier transform infrared (FT-IR), micro Raman and electron paramagnetic resonance (EPR) techniques. The XRD analysis confirms that the oxidized MWCNTs exist in a hexagonal structure and have higher crystalline nature. The electronic properties of the pristine and oxidized MWCNTs were predicted using UV-Vis analysis. SEM analysis shows the smooth surface morphology of the oxidized MWCNTs. EDX analysis reveals that the metal impurities present in the pristine MWCNTs were removed in the surface modification process. The shift in Raman spectral lines were observed for oxidized MWCNTs compared with the pristine MWCNTs, indicating that the MWCNTs were successfully oxidized. EPR analysis shows that the increase in the EPR signal intensity for oxidized MWCNTs compared with the pristine MWCNTs indicates that the acid treatment induces more unpaired electrons. The surface modification on pristine MWCNTs enhances the dispersibility, which paves the way for its potential applications in the field of biosensors and targeted drug delivery. © Anita Publications. All rights reserved.

Keywords: Pristine MWCNTs, Oxidization, XRD, UV-Vis, SEM with EDX, FT-IR, Micro Raman, EPR.

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Asian Journal of Physics Vol. 27 No 6, (2018), 365-385

Structural, vibrational spectroscopic and NLO activity studies on
L-Alanine and L-Alanylglycine

R Premkumar¹, G Sakkanamoorthi¹, S Christopher Jeyaseelan¹, A Milton Franklin Benial¹, M A Palafox², and V K Rastogi³
¹PG and Research Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, India.

²UGC-DAE CSR, Kalpakkam Node, Kokilamedu - 603104, India.

³Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense,
Ciudad Universitaria, Madrid-28040, Spain

⁴Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad-201 002, India.

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The potential energy surface scan of the L-Alanine (Ala) and L-Alanylglycine (Ala-Gly) molecules were performed and their most stable molecular structures were predicted using DFT/B3LYP method with 6-31G basis set. The detailed vibrational spectroscopic analysis was performed for the Ala and Ala-Gly molecules using quantum chemical calculations and validated experimentally by FT-IR and FT-Raman spectroscopic techniques. The optimized molecular structure and harmonic vibrational frequencies were computed by DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational frequencies were assigned on the basis of PED calculations. The UV-Vis absorption spectra of the molecules were simulated in liquid phase and compared with experimental spectra. Frontier molecular orbitals analysis and Mulliken atomic charge distribution calculations were performed to confirm the reactive site of the Ala and Ala-Gly molecules. The intramolecular donor-acceptor interactions within the molecule and nonlinear optical properties were interpreted using natural bond orbital analysis. First order hyperpolarizability analysis confirms the higher non-linear optical activity for Ala-Gly molecule compared with Ala molecule. © Anita Publications. All rights reserved.

Keywords: L-Alanine, L-Alanlylglycine, FT-IR, FT- Raman, UV-Visible, FMOs and NLO.

Total Refs : 31

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ASIAN JOURNAL OF PHYSICS