Mass spectrometric and quantum chemical study of interations of nitrogen bases with chlorine anion and sodium cation
Abstract
Mass spectrometric and quantum chemical investigation of the interaction of nucleic acid nitrogen bases with Cl - anion and, for comparison, with Na + cation is performed within the framework of molecular biophysical problem of anions interactions with nucleic acids. A possibility of formation and gas-phase stabilization of Cl - associates with nitrogen bases is revealed by means of secondary emission mass spectrometry. Ab initio quantum chemical calculations performed by МР2/6-311++G** method allowed us to determine base-Cl - interaction energies (kJ mole -1 ) which forms the following row for the most stable conformations: Cyt (-120.5) < Ade (128.0) < Thy (128.7) < Ura (132.8) < Gua (144.5). The stability of the base-Na + associates obeys a row: Thy (-139.2) < Ura (-140.2) < Ade (-141.0) < Cyt (-206.3) < Gua (-220.8). The interaction energies of Ura, Thy, Ade with both Cl - and Na + were found to be similar, while the interaction energy of Cyt and Gua with sodium is more than 1.5 times higher than that with chlorine. Energetically favorable configurations of complexes of anions with nitrogen bases, which coincide with those found in nucleic acid crystals by means of X-ray, analysis, are revealed.
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