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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonanceassisted hydrogen bond
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Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonanceassisted hydrogen bond

机译：使用多极性原子和球形电荷模型的电荷密度分析：2-甲基-1,3-环戊二酮，一种显示出共振辅助氢键的化合物

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摘要

The experimental charge-density distribution in 2-methyl-1,3-cyclopentanedione in the crystal state was analyzed by synchrotron X-ray diffraction data collection at 0.33 ? resolution. The molecule in the crystal is in the enol form. The experimental electron density was refined using the Hansen-Coppens multipolar model and an alternative modeling, based on spherical atoms and additional charges on the covalent bonds and electron lone-pair sites. The crystallographic refinements, charge-density distributions, molecular electrostatic potentials, dipole moments and intermolecular interaction energies obtained from the different charge-density models were compared. The experimental results are also compared with the theoretical charge densities using theoretical structure factors obtained from periodic quantum calculations at the B3LYP/6-31G~(**) level. A strong intermolecular O-H···O hydrogen bond connects molecules along the [001] direction. The deformation density maps show the resonance within the O C-C C-OH fragment and merged lone pair lobes on the hydroxyl O atom. This resonance is further confirmed by the analysis of charges and topology of the electron density.
机译：通过同步加速器X射线衍射数据收集在0.33λ处分析晶体状态下2-甲基-1，3-环戊二酮的实验电荷密度分布。解析度。晶体中的分子为烯醇形式。使用Hansen-Coppens多极模型和替代模型，根据球形原子以及共价键和电子孤对位上的附加电荷，对实验电子密度进行了改进。比较了从不同电荷密度模型获得的晶体学细化，电荷密度分布，分子静电势，偶极矩和分子间相互作用能。还使用从B3LYP / 6-31G〜（**）水平的周期性量子计算获得的理论结构因子，将实验结果与理论电荷密度进行了比较。强大的分子间O-H···O氢键沿[001]方向连接分子。形变密度图显示了在O C-C C-OH片段和羟基O原子上合并的孤对叶之间的共振。通过电荷分析和电子密度拓扑进一步证实了该共振。

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