Quantum-chemical study on cytosine nitrosonium complexes
作者： R. V. Andreev , G. I. Borodkin , V. G. Shubin
DOI: 10.1134/S1070428013030202
关键词:
摘要: Cytosine complexes with nitrosonium ion were studied by the RI-MP2/L1 method. Addition of to cytosine tautomers leads formation a set different structures (1η–3η). n-Complexes formed via NO+ coordination nitrogen and oxygen atoms are energetically more favorable than π-complexes. The complex as 4-aminopyrimidin-2(1H)-one tautomer coordinated carbonyl atom occupies global minimum on potential energy surface. Structural features discussed.
springer.com
sci-hub.se 参考文章(33)
Nitric oxide in plant physiology. Nitric oxide in plant physiology.. ,(2009) , 10.1002/9783527629138
M. Szczesniak, K. Szczepaniak, J. S. Kwiatkowski, K. KuBulat, W. B. Person, Matrix isolation infrared studies of nucleic acid constituents. 5. Experimental matrix-isolation and theoretical ab initio SCF molecular orbital studies of the infrared spectra of cytosine monomers Journal of the American Chemical Society. ,vol. 110, pp. 8319- 8330 ,(1988) , 10.1021/JA00233A006
R. J. McClure, B. M. Craven, New investigations of cytosine and its monohydrate Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. ,vol. 29, pp. 1234- 1238 ,(1973) , 10.1107/S0567740873004292
Andrzej Les, Ludwik Adamowicz, Rodney J. Bartlett, Relative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals The Journal of Physical Chemistry. ,vol. 93, pp. 4001- 4005 ,(1989) , 10.1021/J100347A028
L. Gorb, Y. Podolyan, J. Leszczynski, A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules Journal of Molecular Structure-theochem. ,vol. 487, pp. 47- 55 ,(1999) , 10.1016/S0166-1280(99)00139-6
Martin Feyereisen, George Fitzgerald, Andrew Komornicki, Use of approximate integrals in ab initio theory. An application in MP2 energy calculations Chemical Physics Letters. ,vol. 208, pp. 359- 363 ,(1993) , 10.1016/0009-2614(93)87156-W
J.R. Sambrano, A.R. de Souza, J.J. Queralt, J. Andrés, A theoretical study on cytosine tautomers in aqueous media by using continuum models Chemical Physics Letters. ,vol. 317, pp. 437- 443 ,(2000) , 10.1016/S0009-2614(99)01394-9
Sergiy V. Rosokha, Jay K. Kochi, Mechanism of Inner-Sphere Electron Transfer via Charge-Transfer (Precursor) Complexes. Redox Energetics of Aromatic Donors with the Nitrosonium Acceptor Journal of the American Chemical Society. ,vol. 123, pp. 8985- 8999 ,(2001) , 10.1021/JA010859W
M. K. Shukla, Jerzy Leszczynski, Interaction of Water Molecules with Cytosine Tautomers: An Excited-State Quantum Chemical Investigation Journal of Physical Chemistry A. ,vol. 106, pp. 11338- 11346 ,(2002) , 10.1021/JP021317J
R. V. Andreev, G. I. Borodkin, V. G. Shubin, Quantum-chemical study of nitrosonium complexes of monocyclic aromatic compounds Russian Journal of Organic Chemistry. ,vol. 47, pp. 1703- 1709 ,(2011) , 10.1134/S107042801111008X