Single-crystal, time-of-flight, neutron-diffraction structure of hydrogen cis-diacetyltetracarbonylrhenate, [cis-(OC)4Re(CH3CO)2]H: a metallaacetylacetone molecule
Single-crystal, time-of-flight, neutron-diffraction structure of hydrogen cis-diacetyltetracarbonylrhenate, [cis-(OC)4Re(CH3CO)2]H: a metallaacetylacetone molecule
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顺式二乙酰四羰基铼酸氢的单晶、飞行时间、中子衍射结构，[cis-(OC)4Re(CH3CO)2]H：金属乙酰丙酮分子
DOI：
10.1021/ja00316a031
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发表时间：
1984
影响因子：
15
通讯作者：
C. Lukehart
中科院分区：
文献类型：
--
作者：
A. Schultz;K. Srinivasan;R. Teller;Jack M. Williams;C. Lukehart
报道了顺式二乙酰基四羰基戊酸氢（cis-（OH）/sub 4/Re（CH/sub 3/CO）/sub 2/）H的单晶飞行时间中子衍射结构。这是使用这种技术报道的第一个成功的结构测定之一。衍射数据是在阿贡强脉冲中子源上用独特的飞行时间单晶衍射仪收集的。提供了完整的实验细节。所有氢原子的位置被确定，烯醇氢原子被证明参与分子内O…H... O氢键。虽然大的热运动的烯醇氢原子防止精确定义的对称性，这种氢键，大多数的结果是一致的不对称O…H... O键和一个局部的。pi..-电子系统内的螯合环。
A single-crystal time-of-flight neutron diffraction structure of hydrogen cis-diacetyltetracarbonylrhenate, (cis-(OH)/sub 4/Re(CH/sub 3/CO)/sub 2/)H, is reported. This is one of the first successful structure determinations reported by using this technique. The diffraction data were collected at the Argonne Intense Pulsed Neutron Source with the unique time-of-flight single-crystal diffractometer. Complete experimental details are provided. The positions of all hydrogen atoms are determined, and the enolic hydrogen atom is shown to participate in an intramolecular O...H...O hydrogen bond. Although large thermal motion of the enolic hydrogen atom prevents a precise definition of the symmetry of this hydrogen bond, most of the results are consistent with an asymmetric O...H...O bond and a localized ..pi..-electron system within the rhena chelate ring.