Determination of net atomic charges in anthraquinone by means of 5-h X-ray diffraction experiment

被引：10

作者：

Slouf, M

机构：

[1] Acad Sci Czech Republ, Inst Macromol Chem, CR-16206 Prague 6, Czech Republic

[2] Charles Univ Prague, Fac Sci, Dept Inorgan Chem, Prague 12840 2, Czech Republic

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2002年 / 611卷 / 1-3期

关键词：

net charges; net atomic charges; charge density analysis; X-ray diffraction; anthraquinone;

D O I：

10.1016/S0022-2860(02)00060-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Net atomic charges in anthraquinone have been determined by means of single-crystal X-ray diffraction analysis. The diffraction data collection using four-circle diffractometer equipped with two-dimensional CCD detector took less than 5 h. The experimental values of net atomic charges agree quite well with those calculated by quantum chemistry methods. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：139 / 146

页数：8

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