Małecka Magdalena, Mondal Swastik, van Smaalen Sander, Paulmann Carsten
Department of Crystallography and Crystal Chemistry, University of Łódź, Pomorska 163/165, 90-236 Łódź, Poland.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Dec;69(Pt 6):621-8. doi: 10.1107/S2052519213027267. Epub 2013 Nov 18.
A combined experimental and theoretical study of one oxaphosphinane derivative was made on the basis of a topological analysis of its electron density distributions. The electron density was determined from a high-resolution X-ray diffraction data set measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using density functional theory (DFT) methods at the B3LYP\6-311++G(3df,3pd) level of approximation. The charge-density distribution and analysis of topological properties revealed that the P-O bond is of the transit closed-shell type. The crystal structure possesses one intra- and several intermolecular hydrogen bonds. They were characterized quantitatively by topological properties using Bader's Atoms in Molecules theory. All hydrogen bonds were classified as weak. Further analysis of the experimental electron density by the source function allowed the intramolecular hydrogen bond to be characterized as an isolated hydrogen bond, in contrast to the resonance-assisted hydrogen bond in related molecules, such as chromone derivatives.
基于对一种氧杂磷杂环戊烷衍生物电子密度分布的拓扑分析，开展了一项实验与理论相结合的研究。电子密度由在100 K下用同步辐射测量的高分辨率X射线衍射数据集确定，而理论计算则使用密度泛函理论（DFT）方法在B3LYP\6-311++G(3df,3pd)近似水平上进行。电荷密度分布和拓扑性质分析表明，P-O键属于过渡闭壳型。晶体结构具有一个分子内氢键和几个分子间氢键。利用巴德分子中的原子理论，通过拓扑性质对它们进行了定量表征。所有氢键均被归类为弱氢键。通过源函数对实验电子密度进行进一步分析，结果表明该分子内氢键被表征为孤立氢键，这与相关分子（如色酮衍生物）中的共振辅助氢键形成对比。
