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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Charge density distribution of 3-(1-aminoethyli- dene)-2-methoxy-2-oxo-2,3-dihydro-2λ~5- benzo[e][1,2]oxaphosphinin-4-one
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Charge density distribution of 3-(1-aminoethyli- dene)-2-methoxy-2-oxo-2,3-dihydro-2λ~5- benzo[e][1,2]oxaphosphinin-4-one

机译：3-（1-氨基乙基-二烯）-2-甲氧基-2-氧代-2,3-二氢-2λ〜5-苯并[e] [1,2]氧磷化氢-4-酮的电荷密度分布

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摘要

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 B3LYP6- 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.
机译：在对其电子密度分布进行拓扑分析的基础上，对一种氧杂膦烷衍生物进行了组合的实验和理论研究。电子密度是根据在100 K下用同步加速器辐射测量的高分辨率X射线衍射数据集确定的，而理论计算是使用密度泛函理论（DFT）方法在B3LYP 6- 311 ++ G（3df， 3pd）近似水平。电荷密度分布和拓扑性质分析表明，P-O键为过渡闭壳型。晶体结构具有一个分子内和分子间氢键。使用分子理论中的Bader原子通过拓扑性质对它们进行了定量表征。所有氢键均归类为弱。通过源函数对实验电子密度的进一步分析，可以将分子内氢键表征为孤立的氢键，这与相关分子（例如色酮衍生物）中的共振辅助氢键不同。

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