Crystal and electronic structures of hydrogen-bonded 2,5-diamino-3,6-dihydroxy-p-benzoquinone

Akutagawa T; Nakamura T

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Crystal and electronic structures of hydrogen-bonded 2,5-diamino-3,6-dihydroxy-p-benzoquinone

机译：氢键合的2,5-二氨基-3,6-二羟基-对苯醌的晶体和电子结构

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Shiny green-colored single crystals of 2,5-diamino-3,6-dihydroxy-p-benzoquinone (1) were prepared from 2,3,5,6-tetrahydroxy-p-phenylenediammonium dichloride. X-ray crystal structural analysis and ab initio calculations revealed that the molecular structure of 1, a highly polarized zwitterionic structure, was similar to that of p-benzoquinone rather than that of p-quinodiimine. Furthermore, a regular pi-stack and an intermolecular two-dimensional hydrogen-bonding network were observed within the crystals of 1. The green color in the solid state was attributable to the intermolecular charge-transfer interactions.

机译：由2,3,5,6-四羟基-对苯二甲铵二氯化物制备2,5-二氨基-3,6-二羟基-对苯醌（1）的绿色光泽单晶。 X射线晶体结构分析和从头算计算表明，1的分子结构（一种高度极化的两性离子结构）与对-苯醌相似，而不是对苯二胺。此外，在1的晶体中观察到规则的π-叠层和分子间二维氢键网络。固态的绿色归因于分子间的电荷转移相互作用。

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来源
《Crystal growth & design》 |2006年第1期|共5页
作者
Akutagawa T; Nakamura T;
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正文语种 eng
中图分类晶体学;
关键词
MOLECULAR SWITCHES; PARA-BENZOQUINONES; QUINHYDRONE; ACCEPTOR; COMPLEX; SALTS;

机译：分子开关;对苯二酚;喹QUI酮;接受剂;复合物;盐;

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Crystal and electronic structures of hydrogen-bonded 2,5-diamino-3,6-dihydroxy-p-benzoquinone

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