On two alizarin polymorphs

被引：20

作者：

Cyranski, Michal K. ^{[1
]}

Jamroz, Michal H. ^{[2
]}

Rygula, Anna ^{[3
]}

Dobrowolski, Jan Cz ^{[2
,4
]}

Dobrzycki, Lukasz ^{[1
]}

Baranska, Malgorzata ^{[3
,5
]}

机构：

[1] Univ Warsaw, Fac Chem, PL-02093 Warsaw, Poland

[2] Ind Chem Res Inst, Spect & Mol Modeling Grp, PL-01793 Warsaw, Poland

[3] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

[4] Natl Med Inst, Lab Theoret Methods & Calculat, PL-00725 Warsaw, Poland

[5] Jagiellonian Univ, JCET, PL-30348 Krakow, Poland

来源：

CRYSTENGCOMM | 2012年 / 14卷 / 10期

关键词：

MOLECULAR-ORBITAL METHODS; BASIS-SETS; ELECTRON-TRANSFER; CRYSTAL-STRUCTURE; RED; ATOMS; DEGRADATION; SPECTRA; PHASE; WATER;

D O I：

10.1039/c2ce06063a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

For centuries alizarin has been used as natural pigment, yet, now it is also used in histochemistry and dermatology, and as a dye for semiconductor solar cells. Here, the crystal structure of the previously known form of alizarin is determined accurately and its new polymorph is discovered. The two polymorphs crystallize into the same monoclinic crystal system. The previously known form is centrosymmetric (P2(1)/c space group) whereas the new one is not (space group Pc). Both crystals are twinned, disordered, and have the molecules packed into the crystal lattices in a comparable way. However the powder patterns of both forms are visibly different. In addition the analysis of the fingerprints of H center dot center dot center dot O intermolecular interactions based on Hirshfeld surfaces also indicates differences in the packing. Yet, these similarities between two forms of alizarin make their vibrational spectra hardly distinguishable.

引用

页码：3667 / 3676

页数：10

共 50 条

[1] Alizarin crystals: An extreme case of solvent induced morphology change [J].