INTRAMOLECULAR HYGROGEN BONDS IN CONFORMERS OF?2?-DEOXYCYTIDINE: RESULTS OF?QUANTUM-CHEMICAL ANALYSIS OF ELECTRON DENSITY TOPOLOGY (R.O. Zhurakivsky, D.M. Hovorun)

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Journal archive > 2006 > N 6 November-December

INTRAMOLECULAR HYGROGEN BONDS IN CONFORMERS OF?2?-DEOXYCYTIDINE:

RESULTS OF?QUANTUM-CHEMICAL ANALYSIS OF ELECTRON DENSITY TOPOLOGY

R. O. Zhurakivsky¹, D. M. Hovorun²

¹Taras Shevchenko Kyiv National University, Ukraine;

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²Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv;

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As many as 13 types of intramolecular hygrogen bonds are determined in 89 conformers of 2?-deoxycytidine nucleoside by means of quantum-chemical analysis (at DFT B3LYP/6-31G(d,p) theory level) of electron density topology with Atoms-in-Molecules (AIM) theory. The total number of H-bonds is 168 and their types are C1?H...O2, C2?H2...O5?, C2?H2...O2, C3?H...O2, C5?H1...O2, C5?H2...O2, C6H...O4?, C6H...O5?, C3?H...HC6, O3?H...O5?, O5?H...O3?, O5?H...O4? and O5?H...O2. Conformational, geometric and electron-topological properties of H-bonds are presented.

Key words: 2?-deoxycytidine, nucleosides, intramolecular hygrogen bonds, electron density topology analysis, quantum-chemical conformational analysis.

The original article in Ukrainian is available for download in PDF format.