Accurate experimental electronic properties of DL-proline monohydrate obtained within 1 day

被引:113
作者
Koritsánszky, T
Flaig, R
Zobel, D
Krane, HG
Morgenroth, W
Luger, P
机构
[1] Free Univ Berlin, Inst Crystallog, D-14195 Berlin, Germany
[2] Univ Bonn, Inst Mineral & Petrog, D-53115 Bonn, Germany
[3] Univ Hamburg, Inst Mineral & Petrog, D-20146 Hamburg, Germany
关键词
D O I
10.1126/science.279.5349.356
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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.
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收藏
页码:356 / 358
页数:3
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