The IINS, IR and DFT studies of hydrogen bonds in 6-Furfuryl and 6-Benzylaminopurines
Hołderna-Natkaniec K.1, Natkaniec I.2,3, Kasperkowiak W.1, Sciesinska E.3, Sciesinski J.3, Mikuli E.4
- 1Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan, Poland
- 2Frank Laboratory, Neutron Physics Joint Institute for Nuclear Research, 141980 Dubna, Russian Federation
- 3H. Niewodniczanski Institute, Nuclear Physics Polish Academy of Sciences, Radzikowskiego 152, 33-342 Krakow, Poland
- 4Department of Chemisty Jagiellonian University, 30-060 Krakow, Poland
Journal of Molecular Structure, 790, pp.94-113, 2006
DOI:: 10.1016/j.molstruc.2005.11.042
Abstract:
FTIR and IINS spectra of 6-Furfurylaminopurine (6-FAP) and 6-Benzylaminopurine (6-BAP) taken at different temperatures have been analysed and compared with the spectra calculated by the ab initio DFT/B3LYP method and the semiempirical PM3 method in the isolated molecule approximation, for the tautomers N3-H, N7-H and N9-H, and dimers with hydrogen bonds. For 6-FAP the best agreement between the calculated and experimental (at 20 K) spectra has been found for the N9-H tautomer, whose structure was established by X-ray diffraction. For 6-BAP the analogous agreement for the N9-H tautomer structure has been poor and much better for the N7-H tautomer. The vibrational spectra calculated for dimers of the molecules studied involved in hydrogen bonds, permitted also an interpretation of the bands whose positions and FWHM in the FTIR spectra changed with temperature. © 2006 Elsevier B.V. All rights reserved.
full version of publicationshow all publications