期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 111, 期 2, 页码 345-351出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0643395
关键词
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The environmental influence on the electronic character of two O-H center dot center dot center dot O hydrogen bonds in a beta-diketone, 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene, is studied by low-temperature synchrotron X-ray diffraction and high-level density functional theory (DFT) calculations. It is revealed that one of the hydrogen bonds is very strong, yet partial localization is found. This result is analyzed by atoms in molecules (AIM) theory and applying the source function. Model compounds, with less steric strain, reveal that the strong hydrogen bond is not merely a result of steric compression.
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