title en

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;
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.;
2Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv;
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

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.

© The Ukrainian Biochemical Journal