Evidence of structural non-planarity in excited state : New findings provided by vibrational analysis of the guanine-cytosine base pair
作者： M.K. Shukla , G.M. Kuramshina , Jerzy Leszczynski
DOI: 10.1016/J.CPLETT.2007.09.020
关键词:
摘要: Abstract Vibrational frequency analysis for the Watson–Crick guanine–cytosine (GC) base pair in ground and lowest single ππ ∗ excited state was performed based on reference geometry optimized at HF/6-311G(d,p) CIS/6-311G(d,p) levels, respectively. It found that different NH CH stretching vibrations can be used qualitative prediction of geometrical non-planarity localization electronic excitations complexes.
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sci-hub.se 参考文章(31)
Jerzy Leszczynski, None, Challenges and advances in computational chemistry and physics Springer. ,(2006)
AG Yagola, IV Kochikov, GM Kuramshina, YuA Pentin, Inverse Problems of Vibrational Spectroscopy ,(1999)
The Reaction path in chemistry : current approaches and perspectives Boston : Kluwer Academic Publishers. ,(1995) , 10.1007/978-94-015-8539-2
Hui Chen, Shuhua Li, Theoretical study on the excitation energies of six tautomers of guanine: evidence for the assignment of the rare tautomers. Journal of Physical Chemistry A. ,vol. 110, pp. 12360- 12362 ,(2006) , 10.1021/JP064513P
J Küpper, A Westphal, M Schmitt, The structure of the binary phenol-methanol cluster: A comparison of experiment and ab initio theory Chemical Physics. ,vol. 263, pp. 41- 53 ,(2001) , 10.1016/S0301-0104(00)00354-2
G. M. Kuramshina, F. Weinhold, I. V. Kochikov, A. G. Yagola, Yu. A. Pentin, Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov’s method of regularization Journal of Chemical Physics. ,vol. 100, pp. 1414- 1424 ,(1994) , 10.1063/1.466619
Brian B. Brady, Linda A. Peteanu, Donald H. Levy, The electronic spectra of the pyrimidine bases uracil and thymine in a supersonic molecular beam Chemical Physics Letters. ,vol. 147, pp. 538- 543 ,(1988) , 10.1016/0009-2614(88)80264-1
G. Keresztury, G. Jalsovszky, An alternative calculation of the vibrational potential energy distribution Journal of Molecular Structure. ,vol. 10, pp. 304- 305 ,(1971) , 10.1016/0022-2860(71)87090-4
M.K. Shukla, Jerzy Leszczynski, Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings Chemical Physics Letters. ,vol. 429, pp. 261- 265 ,(2006) , 10.1016/J.CPLETT.2006.08.037
Andrzej L. Sobolewski, Wolfgang Domcke, Ab initio studies on the photophysics of the guanine?cytosine base pair Physical Chemistry Chemical Physics. ,vol. 6, pp. 2763- 2771 ,(2004) , 10.1039/B314419D