Abstract
The vibrational spectra of an isolated complementary adenine-thymine pair are calculated in the B3LYP/6-311++G(d,p) approximation and analyzed. The effect of hydrogen bonds on the structure is shown along with the position of frequencies and intensities of normal vibrations of the pair in comparison with the spectra of isolated thymine and adenine molecules. A comparative analysis of the hydrogen bonding effect on the IR and Raman spectra of thymine and adenine is performed
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Gaussian Inc., Pittsburgh PA (2003).
J. E. Del Bene, W. B. Person, and K. Azczepaniak, J. Phys. Chem., 99, 10705 (1995).
L. Bencivenni, F. Ramondo, A. Pieretti, and N. Sanna, J. Chem. Soc., Perkin Trans., 2, 1685 (2000).
L. A. Gribov and A. I. Pavlyuchko, Variation Methods to Solve Anharmonic Problems in Theory of Vibrational Spectra of Molecules [in Russian], Nauka, Moscow (1998).
E. G. Tarakanova, G. V. Yukhnevich, and A. A. Vigasin, Khim. Fiz., 11, 608 (1992).
P.M. Él’kin, M. A. Érman, and O. V. Pulin, Zh. Prikl. Spektroskop., 73, 431 (2006).
S. V. Krasnoshchekov and N. F. Stepanov, Zh. Fiz. Khim., 82, 1 (2008).
E. G. Tarakanova and G. V. Yukhnevich, J. Struct. Chem., 46, 23 (2005).
G. P. Zhizhina and E. F. Oleinik, Usp. Khim. 41, 474 (1972).
P. Lagant, G. Vergoten, P. Derreumaux, and R. Dhennin, J. Raman. Spectroscop., 21, 215 (1990).
E. W. Small and W. L. Peticolas, Biopolymers, 10, 1377 (2004).
C. Lee, K-H. Park, and M. Cho, J. Chem. Phys., 125, 114508 (2006).
G. M. Krishnan and O. Kühn, Chem. Phys. Lett., 435, 132 (2007).
J. Wiorkiewicz-Kuczera and M. Karplus, J. Am. Chem. Soc., 112, 5324 (1990).
V. V. Hrouda, J. Florián, and P. Hobza, J. Phys. Chem., 97, 1542 (1993).
J. Florián and J. Leszczyński, Intern. J. Quantum Chem.: Quantum Biology Symposium, 22, 207 (1995).
R. Santamaria, E. Charro, A. Zacarías, and M. Castro, J. Comput. Chem., 20, 511 (1999).
G. Villani, Chem. Phys., 316, 1 (2005).
K. Szczepaniak, M. M. Szczesniak, and W. B. Person, J. Phys. Chem., 104A, 3852 (2000).
G. C. Pimentell and A. L. McClellan, The Hydrogen Bond, Freeman Co. San Francisco, Calif. (1960).
W. Saenger, Principles of Nucleic Acid Structure, Springer-Verlag, New York and Berlin (1984).
V. M. Bilobrov, Hydrogen bond. Intramolecular Interactions [in Russian], Naukova Dumka, Kiev (1991).
A. J. Barnes, M. A. Stuckey, and L. Le. Gall, Spectrohim. Acta, 40A, 419 (1984).
G. N. Ten, V. V. Nechaev, A. N. Pankratov, and V. I. Baranov, J. Struct. Chem., 51, No. 3, 453–462 (2010).
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Translated from Zhurnal Strukturnoi Khimii, Vol. 51, No. 5, pp. 889–895, September–October, 2010
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Ten, G.N., Nechaev, V.V., Pankratov, A.N. et al. Effect of hydrogen bonding on the structure and vibrational spectra of the complementary pairs of nucleic acid bases. II. adenine-thymine. J Struct Chem 51, 854–861 (2010). https://doi.org/10.1007/s10947-010-0130-z
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DOI: https://doi.org/10.1007/s10947-010-0130-z