Accurate experimental electronic properties of dl-proline monohydrate obtained within 1 Day
Accurate experimental electronic properties of dl-proline monohydrate obtained within 1 Day
复制标题
1 天内获得 dl-脯氨酸一水合物的准确实验电子特性
DOI：
10.1126/science.279.5349.356
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发表时间：
1998
期刊：
影响因子：
56.9
通讯作者：
Luger
中科院分区：
文献类型：
--
作者：
Koritsanszky;Flaig;Zobel;Krane;Morgenroth;Luger
A 1-day x-ray diffraction experiment on dl-proline monohydrate was performed at 100 kelvin with synchrotron radiation and a charge-coupled device area detection technique. The accuracy of the charge density distribution and of the related electronic properties extracted from these data is comparable or even superior to the accuracy obtained from a 6-week experiment on dl-aspartic acid with conventional x-ray diffraction methods. A data acquisition time of 1 day is comparable to the time needed for an ab initio calculation on the isolated molecules. This technique renders larger molecular systems of biological importance accessible to charge density experiments.
