The Mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine

0086039 - ÚOCHB 2008 RIV US eng J - Článek v odborném periodiku
Abo-Riziq, A. - Crews, B. O. - Compagnon, I. - Oomens, J. - Meijer, G. - Von Helden, G. - Kabeláč, Martin - Hobza, Pavel - de Vries, M. S.
The Mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine.
[IČ spektra 9-ethyl guanimu, guanosinu, 2-deoxyguanosinu.]
Journal of Physical Chemistry A. Roč. 111, č. 31 (2007), s. 7529-7536. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA MŠMT LC512; GA ČR GA203/05/0009
Grant ostatní: NSF(US) CHE-0615401
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: IR spectrum * guanine * deoxyguanosine
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.918, rok: 2007

We present the mid-IR (400-1800 cm-1) spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine measured by IR-UV double-resonance spectroscopy. We compare the recorded mid-IR spectra with the spectra of the most stable structures obtained from RI-MP2 and RI-DFT-D calculations. The results confirm the enol form for all structures and demonstrate the efficacy of a new approach to DFT calculations that includes dispersion interactions.

V práci jsou publikována experimentální a teoreticky spočtená spektra 9-ethyl guaninu, guanosinu a 2-deoxyguanosinu. V práci je demonstrována úspěšnost predikce spekter metodou RI-DFT-D.
Trvalý link: http://hdl.handle.net/11104/0004145