[Intramolecular hygrogen bonds in conformers of 2'-deoxycytidine: results of quantum-chemical analysis of electron density topology].
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.
Zhurakivs'kyĭ
R O
RO
Hovorun
D M
DM
D003841:Deoxycytidine / Q000737:chemistry*; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
D003841:Deoxycytidine