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The IINS, IR and DFT studies of hydrogen bonds in 6-Furfuryl and 6-Benzylaminopurines |
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| Authors: | Krystyna Holderna-Natkaniec Ireneusz Natkaniec Weronika Kasperkowiak Elzbieta Sciesinska Jacek Sciesinski Edward Mikuli |
| Institution: | aDepartment of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan, Poland bFrank Laboratory of Neutron Physics Joint Institute for Nuclear Research, 141980 Dubna, Russia cH. Niewodniczanski Institute of Nuclear Physics Polish Academy of Sciences, Radzikowskiego 152, 33-342 Krakow, Poland dDepartment of Chemisty Jagiellonian University, 30-060 Krakow, Poland |
| 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. |
| Keywords: | 6-Furfurylaminopurine 6-Benzylaminopurine Inelastic incoherent neutron scattering Infrared spectra Quantum mechanical calculations |
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