Journal
BIOPHYSICAL CHEMISTRY
Volume 142, Issue 1-3, Pages 17-26Publisher
ELSEVIER
DOI: 10.1016/j.bpc.2009.02.007
Keywords
Adenosine; Crown ether; IR; Raman; Charge distribution; DFT
Funding
- Academic Computer Center Cyfronet in Krakow (Poland) [MNil/SG12800/UJ/002/2005]
- Ministry of Science and Higher Education [R05 016 01]
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Vibrational spectra of adenosine bearing benzo-15-crown ether moiety [N-6-4'-(benzo-15-crown-5)adenosine, AC] have been recorded in solid phase (FT-IR, FT-Raman) and in aqueous solution on the silver colloid surface (SERS). To interpret a very complex vibrational pattern of experimental data, geometrical parameters (molecular structure) as well as harmonic frequencies of the isolated molecule were calculated at the density functional theory level [B3LYP/6-31G(d)]. Assignment of the observed vibrational modes is discussed on the basis of the theoretical results obtained for N-6-4'-(benzo-15-crown-5)-adenosine as well as its molecular isolated fragments, i.e. adenosine and benzo-15-crown ether. Our analysis of SERS spectrum indicates that adenine and benzo-15-crown ether take tilted orientation while the imino group and ribose adopt almost vertical position in respect to the metal surface. Moreover, calculated atomic charge distribution gives interesting insights into changes of electron density allocation in investigated fragments. (C) 2009 Elsevier B.V. All rights reserved.
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