Polymorph prediction of organic pigments

Autor:	G. Deroover, R. Van de Ven, P. Verwer, N. Panina, Hugo Meekes, E. Vlieg
Rok vydání:	2008
Předmět:	Diffraction Bioinformatics Chemistry Rietveld refinement Process Chemistry and Technology General Chemical Engineering Solid State Chemistry Crystal structure Crystal structure prediction Pigment Crystallography visual_art visual_art.visual_art_medium sense organs Powder diffraction
Zdroj:	Dyes and Pigments, 79, 183-192 Dyes and Pigments, 79, 2, pp. 183-192
ISSN:	0143-7208
DOI:	10.1016/j.dyepig.2008.02.006
Popis:	The crystal structure of several industrially important organic pigments namely C.I. Pigment Violet 23, C.I. Pigment Red 202 and C.I. Pigment Yellow 139 were predicted using the Cerius 2 Polymorph Predictor in combination with XRPD patterns. After generation and energy minimisation of the candidate structures for each pigment, their calculated powder patterns were compared with those obtained experimentally using X-ray diffraction. The structures which best fitted the experimental powder patterns were regarded as possible structures of the compound; finally, a rigid body Rietveld refinement was performed to validate the choice of the structure. The structure of C.I. Pigment Violet 23 has not previously been published while the predicted structures of C.I. Pigment Red 202 and C.I. Pigment Yellow 139 were in accordance with the published structures. The work demonstrates that pigment crystal structure can be predicted using a low quality X-ray powder diffraction pattern.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::761e12b1e3dbdd4980e7b4ec8dafec4b https://doi.org/10.1016/j.dyepig.2008.02.006 Zobrazit plný text záznamu Full Text from ScienceDirect