[2'-脱氧胞苷构象中的分子内氢键：电子密度拓扑结构的量子化学分析结果]
[Intramolecular hygrogen bonds in conformers of 2'-deoxycytidine: results of quantum-chemical analysis of electron density topology].
作者信息
Zhurakivs'kyĭ R O, Hovorun D M
出版信息
Ukr Biokhim Zh (1999). 2006 Nov-Dec;78(6):70-7.
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.
借助量子化学分析（在密度泛函理论B3LYP/6 - 31G(d,p)理论水平下）以及分子中的原子（AIM）理论对电子密度拓扑结构进行分析，在2'-脱氧胞苷核苷的89种构象中确定了多达13种分子内氢键。氢键总数为168个，其类型有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'和O5'H...O2。文中给出了氢键的构象、几何和电子拓扑性质。
Zotero 插件