IINS spectroscopy and QC studies of N6-benzyl- and furfuryl-derivatives of aminopurins
Hołderna-Natkaniec K.1, Kasperkowiak W.1, Natkaniec I.2,3, Szyczewski A.1
- 1Department of Physics, A. M. University, Poznan 61-614, Poland
- 2Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna 141980, Russian Federation
- 3H. Niewodniczanski Institute of Nuclear Physics, Krakow 31-342, Poland
Physica B: Condensed Matter, 350, pp.e443-e445, 2004
DOI:: 10.1016/j.physb.2004.03.116
Abstract:
Inelastic neutron scattering and infrared spectra measured below 800 cm-1 of N6-benzylaminopurine and N 6-furfurylamin-opurine are compared with calculated frequencies and intensities. The calculations were performed using the density functional theory method with B3LYP functional and different basis sets, and semi-empirical method. Qualitative explanation of experimental spectra was obtained in this energy range, within an isolated molecule approximation. Therefore, the vibrational spectra for dimer system were calculated, and clearer characterization of internal modes could be proposed. © 2004 Elsevier B.V. All rights reserved.
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