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Spectroscopy
Volume 26, Issue 4-5, Pages 311-315
http://dx.doi.org/10.3233/SPE-2011-0544

Surface-enhanced Raman and DFT study on zidovudine

Nicoleta Elena Mircescu,1 Andrada Varvescu,1 Krisztian Herman,1 Vasile Chiş,1 and Nicolae Leopold1,2

1Faculty of Physics, Babeş-Bolyai University, Cluj-Napoca, Romania
2Faculty of Physics, Babeş-Bolyai University, Kogălniceanu 1, Cluj-Napoca 400084, Romania

Copyright © 2011 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

This work presents a surface-enhanced Raman scattering (SERS) and density functional theory (DFT) study on neutral and deprotonated molecular forms of zidovudine. A pKa value of 9.55 was found for this compound, the deprotonation occurring at the imide nitrogen of the pyrimidine ring. The characteristic bands of the SERS spectra were assigned considering both, the calculated vibrational wavenumbers and Raman intensity pattern. The adsorption geometry on the silver surface of zidovudine was derived based on the molecular electrostatic potential (MEP) and the selective Raman bands enhancement.