IR Vibrational Spectra of H-Bonded Complexes of Adenine, 2-Aminopurine and 2-Aminopurine+ with Cytosine and Thymine: Quantum-Chemical Study

Мова статті: 
Англійська
Автор(и) статті: 
O.O. Brovarets, D.M. Hovorun
Вихідні данні статті: 
Optics and Spectroscopy. – 2011. - V. 111, No. 5. - P. 750–757.
Назва журналу: 
Optics and Spectroscopy
Рік публікації: 
2011
Volume: 
111
Issue: 
5
Ключові слова: 
-
Ключове слово: 
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Using theoretical study on the B3LYP/6-311++G(d,p) level of theory, we have compared vibrational spectra of 2-aminopurine (as neutral or protonated at N1 atom species) with adenine and H-bonded complexes of 2-aminopurine (as neutral or protoned at N1 atom species) · cytosine or 2-aminopurine · thymine with adenine · cytosine and adenine · thymine base pairs. The nature of the base pairing between adenine, 2-aminopurine, 2-aminopurine+ and cytosine or thymine have been investigated by means of quantum-mechanical calculations. We have investigated the effect of the hydrogen bond formation on the vibrational spectra of the investigated base pairs. The main differences in the vibrational spectra as for bases so for base pairs have been observed in the high-frequency region.
Назва підрозділу: 
ІВТ
ІНСТИТУТ ВИСОКИХ ТЕХНОЛОГІЙ Матеріали дозволено використовувати на умовах GNU FDL без незмінюваних секцій та Creative Commons Attribution/Share-Alike
Дизайн: Інститут високих технологій
Ivan Ivanov