Surface-enhanced Raman and DFT study on zidovudine. Issue 4 (2011)

• Record Type: Journal Article
• Authors: Mircescu Mircescu, Nicoleta Elena Nicoleta Elena; Varvescu Varvescu, Andrada Andrada; Herman Herman, Krisztian Krisztian; Chiş Chiş, Vasile Vasile; Leopold Leopold, Nicolae Nicolae
• Is Part Of: Spectroscopy. Volume 26:Issue 4/5(2011)
• Page Start: 311
• Page End: 315
• Publication Date: 2011
• Subjects: SERS -- DFT -- pH-dependence -- zidovudine
• DOI: 10.3233/SPE-2011-0544
• Languages: English
• ISSNs: 0712-4813

Abstract

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 p K a 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.