Faculty of Chemistry, Jagiellonian University, 3 Ingardena Str., 30-060, Kraków, Poland.
J Mol Model. 2010 Oct;16(10):1549-57. doi: 10.1007/s00894-010-0654-3. Epub 2010 Feb 25.
The structural and thermodynamic properties of an anthraquinone derivative were studied by means of quantum-chemical calculations. Conformational analysis using ab initio and density functional theory methods revealed 14 low-energy conformers. In order to discuss similarities and differences in entropy of the conformers, the rotational and vibrational contributions to entropy were correlated with changes in conformer structure. The component of the moment of inertia perpendicular to the molecular plane gives significant input to DeltaSrot, whereas the largest contributions to the DeltaSvib have vibrations associated with the tau (S1C20) coordinate.
通过量子化学计算研究了蒽醌衍生物的结构和热力学性质。使用从头算和密度泛函理论方法进行构象分析，揭示了 14 种低能量构象体。为了讨论构象体熵的相似性和差异性，将熵的旋转和振动贡献与构象体结构的变化相关联。垂直于分子平面的转动惯量分量对 DeltaSrot 有显著影响，而与 tau(S1C20)坐标相关的振动对 DeltaSvib 的贡献最大。
