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RESEARCH ARTICLE
Contents Vol 69(1)

DFT and SERS Study of Adsorption of 1,4-Dimethoxy-2-nitro-3-methylanthracene-9,10-dione onto Silver Nanoparticles

K. Geetha A , T. N. Rekha B , M. Umadevi A E , Beulah J.M. Rajkumar B , G.V. Sathe C , P. Vanelle D , T. Terme D and O. Khoumeri D
+ Author Affiliations
- Author Affiliations

A Department of Physics, Mother Teresa Women’s University, Kodaikanal 624101, India.

B PG & Research Department of Physics, Lady Doak College, Madurai, 625002, India.

C UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452 017, India.

D Laboratoire de Pharmaco-Chimie Radicalaire, Faculté de Pharmacie, Aix-Marseille Université, CNRS, Institut de Chimie Radicalaire ICR, UMR 7273, 27 Boulevard Jean Moulin, 13385 Marseille Cedex 05, France.

E Corresponding author. Email: ums10@yahoo.com

Australian Journal of Chemistry 69(1) 76-84 https://doi.org/10.1071/CH15161
Submitted: 4 April 2015  Accepted: 13 June 2015   Published: 13 July 2015

Abstract

Surface-enhanced Raman scattering (or spectroscopy), commonly known as SERS, has been employed to investigate the adsorption mechanism and orientation of 1,4-dimethoxy-2-nitro-3-methylanthracene-9,10-dione (DMNMAD) molecule onto silver. Silver nanoparticles (Ag NPs) were synthesized based on a solution combustion method using citric acid as a fuel. Scanning electron microscopy and transition electron microscopy studies confirm the crystalline nature and morphology of the synthesized silver nanoparticles. Theoretical normal Raman spectra (nRs) and SERS spectra of the DMNMAD molecule, simulated based on DFT/B3PW91 level of theory were validated experimentally. Experimental and theoretical vibrational modes correlate well, confirming the reliable assignments of the vibrational bands. Enhancement of C=O stretching and C–H in-plane vibrational modes in the SERS spectrum indicates the ‘stand-on’ orientation of the molecule on the silver nanoparticles after adsorption. The frontier molecular orbitals confirm the charge transfers between the molecule and silver nanoparticles following the process of adsorption. As anthraquinone derivatives have been recently used as potent anti-tumour drugs, the adsorption studies reported in the current investigation can pave way to the potential application of DMNMAD in drug delivery.


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