An International Research Journal

AJP

SSN : 0971 - 3093

Vol 27, No 6, June, 2018


Asian Journal of Physics                                                                                                                Vol. 27 No 6, (2018), 00-00


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), 00-00


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

 

A. Parameswari1, R. Premkumar1, Shamima Hussain2, and A. Milton Franklin Benial1*

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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