Structure Determination from Powder X-ray Diffraction Data of Black Azo (Hydrazone) Pigments

Crystal structures of two black monoazo (hydrazone) pigments have been determined from powder X-ray diffraction data combined with DFT calculations. The DFT calculations suggested the molecules are in hydrazone forms but not in azo forms in both crystal structures. The molecular arrangements in the...

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Bibliographic Details
Published in:Chemistry letters 2015-05, Vol.44 (5), p.662-664
Main Authors: Otani, Junji, Matsumura, Michio, Fujii, Kotaro, Uekusa, Hidehiro
Format: Article
Language:English
Subjects:
Azo
Crystal structure
Diffraction
Hydrazones
Mathematical analysis
Pigments
Splitting
X-rays
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Summary:Crystal structures of two black monoazo (hydrazone) pigments have been determined from powder X-ray diffraction data combined with DFT calculations. The DFT calculations suggested the molecules are in hydrazone forms but not in azo forms in both crystal structures. The molecular arrangements in the crystal structures suggested Davydov splitting may occur by excitonic interactions and it causes the red absorption band shift in the crystalline state leading to the characteristic black colors.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.150036